GENERAL INFO

Title: 000084158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55072
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: -765.630429381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 2.5024 -0.0003 2.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4585 -88.5808 -94.8379 -0.0034 -0.6080 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -765.630424326 Eh
Zero-point correction 0.236290 Eh
Thermal correction to Energy 0.252470 Eh
Thermal correction to Enthalpy 0.253414 Eh
Thermal correction to Gibbs Free Energy 0.192141 Eh
Sum of electronic and zero-point Energies -765.394134 Eh
Sum of electronic and thermal Energies -765.377954 Eh
Sum of electronic and thermal Enthalpies -765.377010 Eh
Sum of electronic and thermal Free Energies -765.438283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5018 -0.0014 -0.0001 2.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2484 -88.5331 -94.7633 -0.0033 -0.0002 0.9157

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