GENERAL INFO

Title: 000179429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -996.147110649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7830 2.4583 -1.3597 5.5470

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2935 -122.6894 -139.0525 -12.2031 12.1288 -0.6325

JOB |

Energies

Energy Value Units
SCF Done: -996.147097009 Eh
Zero-point correction 0.303370 Eh
Thermal correction to Energy 0.322722 Eh
Thermal correction to Enthalpy 0.323667 Eh
Thermal correction to Gibbs Free Energy 0.253561 Eh
Sum of electronic and zero-point Energies -995.843727 Eh
Sum of electronic and thermal Energies -995.824375 Eh
Sum of electronic and thermal Enthalpies -995.823430 Eh
Sum of electronic and thermal Free Energies -995.893536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7274 -2.4075 1.6202 5.5470

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2762 -123.1500 -139.3687 10.9773 -12.7820 -1.4631

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