GENERAL INFO

Title: 000065133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38639
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: -765.585256799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3590 0.0048 1.1676 3.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5488 -90.7990 -97.1245 14.9349 -5.8623 3.1566

JOB |

Energies

Energy Value Units
SCF Done: -765.585260702 Eh
Zero-point correction 0.234943 Eh
Thermal correction to Energy 0.251825 Eh
Thermal correction to Enthalpy 0.252769 Eh
Thermal correction to Gibbs Free Energy 0.188481 Eh
Sum of electronic and zero-point Energies -765.350318 Eh
Sum of electronic and thermal Energies -765.333436 Eh
Sum of electronic and thermal Enthalpies -765.332492 Eh
Sum of electronic and thermal Free Energies -765.396780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3762 -0.1225 1.1103 3.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5376 -89.7745 -97.4281 16.2014 -5.1844 3.1542

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