GENERAL INFO

Title: 000221654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O4
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: -765.596658551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6152 0.4431 -1.7331 1.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1996 -90.6241 -95.7527 -3.3633 1.7832 5.3378

JOB |

Energies

Energy Value Units
SCF Done: -765.596653178 Eh
Zero-point correction 0.236421 Eh
Thermal correction to Energy 0.252479 Eh
Thermal correction to Enthalpy 0.253423 Eh
Thermal correction to Gibbs Free Energy 0.189814 Eh
Sum of electronic and zero-point Energies -765.360233 Eh
Sum of electronic and thermal Energies -765.344174 Eh
Sum of electronic and thermal Enthalpies -765.343230 Eh
Sum of electronic and thermal Free Energies -765.406840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6943 0.4901 -1.6897 1.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6837 -90.7760 -95.1449 -3.9595 2.1241 5.4597

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