GENERAL INFO

Title: 000228104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142615
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: -765.645719635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6007 -0.6181 0.3008 1.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5194 -91.2911 -94.5603 2.3486 -1.9985 -4.7582

JOB |

Energies

Energy Value Units
SCF Done: -765.645717994 Eh
Zero-point correction 0.236495 Eh
Thermal correction to Energy 0.252785 Eh
Thermal correction to Enthalpy 0.253729 Eh
Thermal correction to Gibbs Free Energy 0.188929 Eh
Sum of electronic and zero-point Energies -765.409223 Eh
Sum of electronic and thermal Energies -765.392933 Eh
Sum of electronic and thermal Enthalpies -765.391989 Eh
Sum of electronic and thermal Free Energies -765.456789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5950 0.6705 0.2048 1.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7838 -90.8858 -94.9644 2.1554 2.5580 4.5447

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