GENERAL INFO

Title: 000153432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 4
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: -1072.43359394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1532 -0.5447 0.5502 2.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1158 -109.9833 -154.8758 -13.1225 -3.0757 -4.8946

JOB |

Energies

Energy Value Units
SCF Done: -1072.43356576 Eh
Zero-point correction 0.331200 Eh
Thermal correction to Energy 0.351560 Eh
Thermal correction to Enthalpy 0.352504 Eh
Thermal correction to Gibbs Free Energy 0.283904 Eh
Sum of electronic and zero-point Energies -1072.102366 Eh
Sum of electronic and thermal Energies -1072.082006 Eh
Sum of electronic and thermal Enthalpies -1072.081061 Eh
Sum of electronic and thermal Free Energies -1072.149662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1889 0.4459 -0.4960 2.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0909 -108.8994 -154.9105 12.3938 2.3245 -5.5382

Report data Creative Commons License
This HTML file Creative Commons License