GENERAL INFO

Title: 000080451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -690.475896216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2625 -1.5259 0.0216 1.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0179 -94.9078 -89.1931 -4.1517 0.0560 0.0099

JOB |

Energies

Energy Value Units
SCF Done: -690.475895521 Eh
Zero-point correction 0.232363 Eh
Thermal correction to Energy 0.246716 Eh
Thermal correction to Enthalpy 0.247660 Eh
Thermal correction to Gibbs Free Energy 0.189107 Eh
Sum of electronic and zero-point Energies -690.243533 Eh
Sum of electronic and thermal Energies -690.229180 Eh
Sum of electronic and thermal Enthalpies -690.228235 Eh
Sum of electronic and thermal Free Energies -690.286788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2726 1.5243 0.0129 1.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8362 -94.9607 -89.1931 -4.2802 0.0011 0.0231

Report data Creative Commons License
This HTML file Creative Commons License