GENERAL INFO

Title: 000098054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -613.155872823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8921 -0.8935 0.6701 4.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4219 -74.9732 -74.8153 1.5618 -5.2820 -4.8663

JOB |

Energies

Energy Value Units
SCF Done: -613.155821395 Eh
Zero-point correction 0.198701 Eh
Thermal correction to Energy 0.210893 Eh
Thermal correction to Enthalpy 0.211837 Eh
Thermal correction to Gibbs Free Energy 0.158273 Eh
Sum of electronic and zero-point Energies -612.957120 Eh
Sum of electronic and thermal Energies -612.944928 Eh
Sum of electronic and thermal Enthalpies -612.943984 Eh
Sum of electronic and thermal Free Energies -612.997549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8718 1.0772 0.4949 4.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1171 -73.8969 -75.9777 2.4813 4.9036 4.6002

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