GENERAL INFO

Title: 000296887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189398
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: -764.404943345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7857 1.0809 0.1691 1.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4196 -94.7203 -89.8170 13.8531 4.3708 0.6347

JOB |

Energies

Energy Value Units
SCF Done: -764.404953372 Eh
Zero-point correction 0.217021 Eh
Thermal correction to Energy 0.230397 Eh
Thermal correction to Enthalpy 0.231342 Eh
Thermal correction to Gibbs Free Energy 0.176072 Eh
Sum of electronic and zero-point Energies -764.187933 Eh
Sum of electronic and thermal Energies -764.174556 Eh
Sum of electronic and thermal Enthalpies -764.173612 Eh
Sum of electronic and thermal Free Energies -764.228881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8046 -1.0657 -0.1767 1.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8371 -95.0706 -89.9767 -13.8095 -4.7955 0.1996

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