GENERAL INFO

Title: 000008469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -651.172002320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1321 -3.1410 1.2720 3.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8311 -86.7208 -80.6350 2.7899 -3.8209 4.7546

JOB |

Energies

Energy Value Units
SCF Done: -651.171993167 Eh
Zero-point correction 0.204234 Eh
Thermal correction to Energy 0.217781 Eh
Thermal correction to Enthalpy 0.218726 Eh
Thermal correction to Gibbs Free Energy 0.161043 Eh
Sum of electronic and zero-point Energies -650.967759 Eh
Sum of electronic and thermal Energies -650.954212 Eh
Sum of electronic and thermal Enthalpies -650.953268 Eh
Sum of electronic and thermal Free Energies -651.010951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3256 2.4869 -2.2831 3.3916

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4989 -85.4610 -82.8605 3.0788 0.3706 5.8495

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