GENERAL INFO

Title: 000061880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -500.191127160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1891 -0.2343 -0.0014 0.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3824 -68.2610 -59.5877 2.0339 0.0142 0.0171

JOB |

Energies

Energy Value Units
SCF Done: -500.191126339 Eh
Zero-point correction 0.203433 Eh
Thermal correction to Energy 0.215297 Eh
Thermal correction to Enthalpy 0.216241 Eh
Thermal correction to Gibbs Free Energy 0.164219 Eh
Sum of electronic and zero-point Energies -499.987694 Eh
Sum of electronic and thermal Energies -499.975829 Eh
Sum of electronic and thermal Enthalpies -499.974885 Eh
Sum of electronic and thermal Free Energies -500.026908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1884 -0.2349 0.0017 0.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3806 -68.2827 -59.5877 -1.9768 0.0059 -0.0099

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