GENERAL INFO

Title: 000237610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144365
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: -765.654654821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5448 -2.5387 -0.6565 2.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3606 -99.0307 -97.0635 5.1425 -2.1029 3.4836

JOB |

Energies

Energy Value Units
SCF Done: -765.654640725 Eh
Zero-point correction 0.235233 Eh
Thermal correction to Energy 0.251637 Eh
Thermal correction to Enthalpy 0.252582 Eh
Thermal correction to Gibbs Free Energy 0.189131 Eh
Sum of electronic and zero-point Energies -765.419408 Eh
Sum of electronic and thermal Energies -765.403003 Eh
Sum of electronic and thermal Enthalpies -765.402059 Eh
Sum of electronic and thermal Free Energies -765.465509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5704 2.4692 -0.8657 2.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4551 -99.5012 -96.3533 5.7140 2.2665 -2.9617

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