GENERAL INFO

Title: 000095389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 3
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: -690.464293692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9826 2.2965 -1.9499 4.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1927 -88.3345 -85.8691 6.5278 4.2115 1.5811

JOB |

Energies

Energy Value Units
SCF Done: -690.464275124 Eh
Zero-point correction 0.231073 Eh
Thermal correction to Energy 0.246706 Eh
Thermal correction to Enthalpy 0.247650 Eh
Thermal correction to Gibbs Free Energy 0.185174 Eh
Sum of electronic and zero-point Energies -690.233202 Eh
Sum of electronic and thermal Energies -690.217569 Eh
Sum of electronic and thermal Enthalpies -690.216625 Eh
Sum of electronic and thermal Free Energies -690.279101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2908 -2.3158 -1.3361 4.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6195 -88.2403 -87.0129 6.8634 -3.2824 -0.7643

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