GENERAL INFO

Title: 000220057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O4
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: -574.091588257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7947 -1.7294 0.2730 1.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7443 -72.6022 -66.1026 10.0495 -1.1867 1.2085

JOB |

Energies

Energy Value Units
SCF Done: -574.091577618 Eh
Zero-point correction 0.183715 Eh
Thermal correction to Energy 0.196414 Eh
Thermal correction to Enthalpy 0.197358 Eh
Thermal correction to Gibbs Free Energy 0.141907 Eh
Sum of electronic and zero-point Energies -573.907863 Eh
Sum of electronic and thermal Energies -573.895163 Eh
Sum of electronic and thermal Enthalpies -573.894219 Eh
Sum of electronic and thermal Free Energies -573.949671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7999 1.7485 0.0010 1.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8842 -72.8676 -65.8963 -9.7932 -0.0741 -0.0381

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