GENERAL INFO

Title: 000086493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -765.576117244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6374 0.0002 0.0009 2.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6347 -101.3895 -87.1209 1.6438 0.0034 -0.0135

JOB |

Energies

Energy Value Units
SCF Done: -765.576120116 Eh
Zero-point correction 0.235184 Eh
Thermal correction to Energy 0.250869 Eh
Thermal correction to Enthalpy 0.251814 Eh
Thermal correction to Gibbs Free Energy 0.189701 Eh
Sum of electronic and zero-point Energies -765.340937 Eh
Sum of electronic and thermal Energies -765.325251 Eh
Sum of electronic and thermal Enthalpies -765.324306 Eh
Sum of electronic and thermal Free Energies -765.386419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6373 -0.0168 0.0004 2.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4138 -101.3682 -87.1208 1.8043 0.0018 -0.0071

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