GENERAL INFO

Title: 000270439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O3
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: -498.924326033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1748 -0.3627 -1.3763 2.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5670 -55.8444 -59.2531 -0.5432 -4.5108 3.0198

JOB |

Energies

Energy Value Units
SCF Done: -498.924320651 Eh
Zero-point correction 0.182353 Eh
Thermal correction to Energy 0.192646 Eh
Thermal correction to Enthalpy 0.193590 Eh
Thermal correction to Gibbs Free Energy 0.146761 Eh
Sum of electronic and zero-point Energies -498.741968 Eh
Sum of electronic and thermal Energies -498.731675 Eh
Sum of electronic and thermal Enthalpies -498.730731 Eh
Sum of electronic and thermal Free Energies -498.777560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1602 0.4480 -1.3741 2.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6916 -55.9783 -59.2268 -0.9162 4.6909 -2.7510

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