GENERAL INFO

Title: Cyenopyrafen_CONF29_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347853
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H31N3O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1248.32177782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2448 5.2662 1.7671 6.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5233 -188.4268 -174.6650 8.9077 6.6843 1.2344

JOB |

Energies

Energy Value Units
SCF Done: -1248.32177782 Eh
Zero-point correction 0.504522 Eh
Thermal correction to Energy 0.535937 Eh
Thermal correction to Enthalpy 0.536881 Eh
Thermal correction to Gibbs Free Energy 0.440402 Eh
Sum of electronic and zero-point Energies -1247.817256 Eh
Sum of electronic and thermal Energies -1247.785841 Eh
Sum of electronic and thermal Enthalpies -1247.784897 Eh
Sum of electronic and thermal Free Energies -1247.881376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2448 5.2662 1.7671 6.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5233 -188.4268 -174.6650 8.9077 6.6843 1.2344

JOB |

Energies

Energy Value Units
SCF Done: -1248.32177782 Eh

Energy Value Units
HF -1248.3217778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2448 5.2662 1.7671 6.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5233 -188.4268 -174.6650 8.9077 6.6843 1.2344

JOB |

Energies

Energy Value Units
SCF Done: -1248.32177782 Eh

Energy Value Units
HF -1248.3217778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2448 5.2662 1.7671 6.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5233 -188.4268 -174.6650 8.9077 6.6843 1.2344

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1248.40635932 Eh

Energy Value Units
HF -1248.4063593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2188 5.2612 1.7564 6.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2800 -188.1781 -174.4773 8.8431 6.5262 1.2919

Report data Creative Commons License
This HTML file Creative Commons License