GENERAL INFO

Title: 000062098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -651.184474406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9221 0.0610 -2.4966 2.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2530 -79.0323 -85.0308 -4.4923 13.3889 0.9733

JOB |

Energies

Energy Value Units
SCF Done: -651.184482995 Eh
Zero-point correction 0.204195 Eh
Thermal correction to Energy 0.217691 Eh
Thermal correction to Enthalpy 0.218635 Eh
Thermal correction to Gibbs Free Energy 0.161373 Eh
Sum of electronic and zero-point Energies -650.980288 Eh
Sum of electronic and thermal Energies -650.966792 Eh
Sum of electronic and thermal Enthalpies -650.965848 Eh
Sum of electronic and thermal Free Energies -651.023110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9322 -0.1296 2.4902 2.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2202 -78.9295 -85.2593 3.4280 13.5594 -0.3685

Report data Creative Commons License
This HTML file Creative Commons License