GENERAL INFO

Title: 000042435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -689.239699892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1769 -4.0821 -0.4320 5.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3667 -75.6154 -89.5143 -0.9123 0.0704 -1.7107

JOB |

Energies

Energy Value Units
SCF Done: -689.239703083 Eh
Zero-point correction 0.210364 Eh
Thermal correction to Energy 0.224291 Eh
Thermal correction to Enthalpy 0.225235 Eh
Thermal correction to Gibbs Free Energy 0.169389 Eh
Sum of electronic and zero-point Energies -689.029339 Eh
Sum of electronic and thermal Energies -689.015412 Eh
Sum of electronic and thermal Enthalpies -689.014468 Eh
Sum of electronic and thermal Free Energies -689.070314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3566 3.9415 0.3707 5.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2036 -75.9678 -89.5619 0.0079 -0.8326 -1.1401

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