GENERAL INFO

Title: 000086025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53869
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: -765.555567607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2209 3.9245 -0.5146 4.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0561 -95.7770 -95.8603 -0.5834 12.1742 5.7323

JOB |

Energies

Energy Value Units
SCF Done: -765.555547133 Eh
Zero-point correction 0.235534 Eh
Thermal correction to Energy 0.251767 Eh
Thermal correction to Enthalpy 0.252712 Eh
Thermal correction to Gibbs Free Energy 0.189333 Eh
Sum of electronic and zero-point Energies -765.320013 Eh
Sum of electronic and thermal Energies -765.303780 Eh
Sum of electronic and thermal Enthalpies -765.302835 Eh
Sum of electronic and thermal Free Energies -765.366214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1438 2.9062 -2.7211 4.1423

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8571 -101.5613 -90.8282 10.0104 8.2693 2.3268

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