GENERAL INFO

Title: 000061450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -575.086308885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4661 1.2276 -1.0785 1.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6331 -74.6909 -70.5688 -2.3571 -1.1983 4.0587

JOB |

Energies

Energy Value Units
SCF Done: -575.086301661 Eh
Zero-point correction 0.192877 Eh
Thermal correction to Energy 0.204627 Eh
Thermal correction to Enthalpy 0.205572 Eh
Thermal correction to Gibbs Free Energy 0.153067 Eh
Sum of electronic and zero-point Energies -574.893425 Eh
Sum of electronic and thermal Energies -574.881674 Eh
Sum of electronic and thermal Enthalpies -574.880730 Eh
Sum of electronic and thermal Free Energies -574.933235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4826 -1.1776 1.1260 1.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7693 -74.4475 -70.9030 1.9866 1.4143 4.2449

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