GENERAL INFO

Title: Phenothrin_RS_CONF76_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452842
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C23H26O3
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: -1118.10482972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9863 -1.7201 -0.6386 2.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0459 -148.6202 -153.0801 10.8866 4.4464 -3.4455

JOB |

Energies

Energy Value Units
SCF Done: -1118.10482972 Eh
Zero-point correction 0.434552 Eh
Thermal correction to Energy 0.459883 Eh
Thermal correction to Enthalpy 0.460827 Eh
Thermal correction to Gibbs Free Energy 0.377983 Eh
Sum of electronic and zero-point Energies -1117.670278 Eh
Sum of electronic and thermal Energies -1117.644947 Eh
Sum of electronic and thermal Enthalpies -1117.644003 Eh
Sum of electronic and thermal Free Energies -1117.726846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9863 -1.7201 -0.6386 2.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0459 -148.6202 -153.0801 10.8866 4.4464 -3.4455

JOB |

Energies

Energy Value Units
SCF Done: -1118.10482972 Eh

Energy Value Units
HF -1118.1048297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9863 -1.7201 -0.6386 2.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0459 -148.6202 -153.0801 10.8866 4.4464 -3.4455

JOB |

Energies

Energy Value Units
SCF Done: -1118.10482972 Eh

Energy Value Units
HF -1118.1048297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9863 -1.7201 -0.6386 2.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0459 -148.6202 -153.0801 10.8866 4.4464 -3.4455

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1118.18281013 Eh

Energy Value Units
HF -1118.1828101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0529 -1.7319 -0.6169 2.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3973 -149.0164 -152.8453 10.8192 4.4223 -3.3387

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