GENERAL INFO

Title: 000134976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -765.639213826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1334 -0.0083 2.4496 2.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4736 -85.1099 -100.7719 -3.3818 -2.7316 4.1790

JOB |

Energies

Energy Value Units
SCF Done: -765.639200435 Eh
Zero-point correction 0.235455 Eh
Thermal correction to Energy 0.251594 Eh
Thermal correction to Enthalpy 0.252538 Eh
Thermal correction to Gibbs Free Energy 0.191686 Eh
Sum of electronic and zero-point Energies -765.403745 Eh
Sum of electronic and thermal Energies -765.387606 Eh
Sum of electronic and thermal Enthalpies -765.386662 Eh
Sum of electronic and thermal Free Energies -765.447515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1940 1.0987 -2.1572 2.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8237 -85.1288 -101.2769 3.7785 -1.8464 3.3421

Report data Creative Commons License
This HTML file Creative Commons License