GENERAL INFO

Title: 000023581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15984
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: -690.448755901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5986 -1.1535 -1.2156 3.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1269 -83.8119 -91.7460 -9.0209 3.5198 -0.3349

JOB |

Energies

Energy Value Units
SCF Done: -690.448762986 Eh
Zero-point correction 0.230053 Eh
Thermal correction to Energy 0.246068 Eh
Thermal correction to Enthalpy 0.247012 Eh
Thermal correction to Gibbs Free Energy 0.184876 Eh
Sum of electronic and zero-point Energies -690.218710 Eh
Sum of electronic and thermal Energies -690.202695 Eh
Sum of electronic and thermal Enthalpies -690.201751 Eh
Sum of electronic and thermal Free Energies -690.263887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5866 1.1456 1.2484 3.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0110 -84.1087 -91.8298 9.2236 -3.0726 -0.0250

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