GENERAL INFO

Title: 000148452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 O 4
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: -764.371743159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5918 0.2751 1.7548 1.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8674 -91.9368 -95.6019 1.4908 -10.5914 -2.1346

JOB |

Energies

Energy Value Units
SCF Done: -764.371761628 Eh
Zero-point correction 0.213186 Eh
Thermal correction to Energy 0.227821 Eh
Thermal correction to Enthalpy 0.228765 Eh
Thermal correction to Gibbs Free Energy 0.168452 Eh
Sum of electronic and zero-point Energies -764.158575 Eh
Sum of electronic and thermal Energies -764.143940 Eh
Sum of electronic and thermal Enthalpies -764.142996 Eh
Sum of electronic and thermal Free Energies -764.203310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6138 0.1492 -1.7629 1.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9644 -91.2329 -96.0571 -3.7861 10.0084 -1.0864

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