GENERAL INFO

Title: Chromafenozide_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344632
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H30N2O3
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: -1268.22658791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9903 -0.5272 -2.4482 6.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9733 -164.3548 -174.5620 2.6239 -10.3880 2.4994

JOB |

Energies

Energy Value Units
SCF Done: -1268.22658791 Eh
Zero-point correction 0.497588 Eh
Thermal correction to Energy 0.526701 Eh
Thermal correction to Enthalpy 0.527645 Eh
Thermal correction to Gibbs Free Energy 0.436182 Eh
Sum of electronic and zero-point Energies -1267.728999 Eh
Sum of electronic and thermal Energies -1267.699887 Eh
Sum of electronic and thermal Enthalpies -1267.698943 Eh
Sum of electronic and thermal Free Energies -1267.790406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9903 -0.5272 -2.4482 6.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9733 -164.3548 -174.5620 2.6239 -10.3880 2.4994

JOB |

Energies

Energy Value Units
SCF Done: -1268.22658791 Eh

Energy Value Units
HF -1268.2265879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9903 -0.5272 -2.4482 6.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9733 -164.3548 -174.5620 2.6239 -10.3880 2.4994

JOB |

Energies

Energy Value Units
SCF Done: -1268.22658791 Eh

Energy Value Units
HF -1268.2265879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9903 -0.5272 -2.4482 6.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9733 -164.3548 -174.5620 2.6239 -10.3880 2.4994

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1268.31170420 Eh

Energy Value Units
HF -1268.3117042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9279 -0.4545 -2.4465 6.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8204 -164.3881 -174.1944 2.4803 -9.9427 2.5367

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