GENERAL INFO

Title: 000074492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42113
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: -651.231019459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3066 1.5458 0.8876 2.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2594 -86.8931 -84.6532 2.0172 -0.2390 1.6762

JOB |

Energies

Energy Value Units
SCF Done: -651.230983468 Eh
Zero-point correction 0.204787 Eh
Thermal correction to Energy 0.218292 Eh
Thermal correction to Enthalpy 0.219236 Eh
Thermal correction to Gibbs Free Energy 0.162579 Eh
Sum of electronic and zero-point Energies -651.026196 Eh
Sum of electronic and thermal Energies -651.012692 Eh
Sum of electronic and thermal Enthalpies -651.011748 Eh
Sum of electronic and thermal Free Energies -651.068404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3447 1.2956 1.1823 2.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8277 -87.4832 -84.0181 1.8956 0.0673 1.0588

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