GENERAL INFO

Title: 000283993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O3
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: -500.146639191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4157 -0.4882 0.8636 1.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5151 -62.2555 -61.3782 1.7645 -5.6625 0.5351

JOB |

Energies

Energy Value Units
SCF Done: -500.146633923 Eh
Zero-point correction 0.205948 Eh
Thermal correction to Energy 0.216496 Eh
Thermal correction to Enthalpy 0.217440 Eh
Thermal correction to Gibbs Free Energy 0.170762 Eh
Sum of electronic and zero-point Energies -499.940686 Eh
Sum of electronic and thermal Energies -499.930138 Eh
Sum of electronic and thermal Enthalpies -499.929194 Eh
Sum of electronic and thermal Free Energies -499.975872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4071 0.4856 0.8692 1.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4155 -62.2603 -61.4998 1.7170 5.6378 -0.5769

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