GENERAL INFO

Title: 000288213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O3
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: -690.471940397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6799 0.4806 -1.7259 1.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7096 -93.2867 -88.9988 0.5017 -0.3615 -1.3865

JOB |

Energies

Energy Value Units
SCF Done: -690.471963980 Eh
Zero-point correction 0.231919 Eh
Thermal correction to Energy 0.247312 Eh
Thermal correction to Enthalpy 0.248256 Eh
Thermal correction to Gibbs Free Energy 0.186795 Eh
Sum of electronic and zero-point Energies -690.240045 Eh
Sum of electronic and thermal Energies -690.224652 Eh
Sum of electronic and thermal Enthalpies -690.223708 Eh
Sum of electronic and thermal Free Energies -690.285169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6133 -1.3329 -1.2327 1.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8178 -90.5708 -91.3691 -2.9982 1.9503 2.3077

Report data Creative Commons License
This HTML file Creative Commons License