GENERAL INFO

Title: 000077926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53494
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: -765.645540183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.3705 -0.0006 2.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5354 -99.3553 -86.6016 0.0001 -0.3928 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -765.645540129 Eh
Zero-point correction 0.236735 Eh
Thermal correction to Energy 0.253083 Eh
Thermal correction to Enthalpy 0.254027 Eh
Thermal correction to Gibbs Free Energy 0.185629 Eh
Sum of electronic and zero-point Energies -765.408805 Eh
Sum of electronic and thermal Energies -765.392458 Eh
Sum of electronic and thermal Enthalpies -765.391513 Eh
Sum of electronic and thermal Free Energies -765.459911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.3705 -0.0007 2.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5342 -99.7212 -86.6029 0.0001 0.4132 0.0065

Report data Creative Commons License
This HTML file Creative Commons License