GENERAL INFO

Title: 000296953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189341
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: -765.628813520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1887 -1.2829 0.2104 1.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1822 -86.0482 -99.0142 -1.7579 1.4919 0.5743

JOB |

Energies

Energy Value Units
SCF Done: -765.628833612 Eh
Zero-point correction 0.236658 Eh
Thermal correction to Energy 0.252854 Eh
Thermal correction to Enthalpy 0.253798 Eh
Thermal correction to Gibbs Free Energy 0.190392 Eh
Sum of electronic and zero-point Energies -765.392175 Eh
Sum of electronic and thermal Energies -765.375980 Eh
Sum of electronic and thermal Enthalpies -765.375036 Eh
Sum of electronic and thermal Free Energies -765.438441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2406 1.2604 -0.2812 1.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2057 -86.2216 -99.0637 0.5504 -1.5426 -0.0024

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