GENERAL INFO

Title: 000087576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55788
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: -651.150358110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2090 0.5472 -0.5891 1.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0206 -80.4772 -85.7807 0.3043 0.2991 -0.3112

JOB |

Energies

Energy Value Units
SCF Done: -651.150384467 Eh
Zero-point correction 0.203882 Eh
Thermal correction to Energy 0.217610 Eh
Thermal correction to Enthalpy 0.218555 Eh
Thermal correction to Gibbs Free Energy 0.162844 Eh
Sum of electronic and zero-point Energies -650.946502 Eh
Sum of electronic and thermal Energies -650.932774 Eh
Sum of electronic and thermal Enthalpies -650.931830 Eh
Sum of electronic and thermal Free Energies -650.987541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1249 0.5859 0.7058 1.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1088 -80.3073 -85.3257 -1.5198 -1.6264 0.9221

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