GENERAL INFO

Title: 000154310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97781
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: -764.316096809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2181 4.4918 -3.1413 5.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0852 -92.6827 -97.0731 7.2077 11.7306 0.3058

JOB |

Energies

Energy Value Units
SCF Done: -764.316090336 Eh
Zero-point correction 0.211886 Eh
Thermal correction to Energy 0.227001 Eh
Thermal correction to Enthalpy 0.227945 Eh
Thermal correction to Gibbs Free Energy 0.169544 Eh
Sum of electronic and zero-point Energies -764.104204 Eh
Sum of electronic and thermal Energies -764.089089 Eh
Sum of electronic and thermal Enthalpies -764.088145 Eh
Sum of electronic and thermal Free Energies -764.146547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0709 4.3736 -3.3102 5.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9394 -91.9226 -98.0083 8.0016 11.0322 0.3527

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