GENERAL INFO

Title: 000230426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O4
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: -764.418480836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0422 1.3007 1.5114 2.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3278 -84.6615 -99.5932 3.8591 -0.0496 -6.6209

JOB |

Energies

Energy Value Units
SCF Done: -764.418488270 Eh
Zero-point correction 0.214205 Eh
Thermal correction to Energy 0.229631 Eh
Thermal correction to Enthalpy 0.230575 Eh
Thermal correction to Gibbs Free Energy 0.168183 Eh
Sum of electronic and zero-point Energies -764.204283 Eh
Sum of electronic and thermal Energies -764.188858 Eh
Sum of electronic and thermal Enthalpies -764.187914 Eh
Sum of electronic and thermal Free Energies -764.250305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0288 -1.1860 1.6115 2.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0857 -83.6928 -100.5790 3.6414 0.0493 5.4537

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