GENERAL INFO

Title: 000225038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134934
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: -500.182547331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1569 0.5614 0.0945 4.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2898 -63.6288 -59.8761 0.5817 0.5984 -0.0632

JOB |

Energies

Energy Value Units
SCF Done: -500.182549824 Eh
Zero-point correction 0.203212 Eh
Thermal correction to Energy 0.215919 Eh
Thermal correction to Enthalpy 0.216863 Eh
Thermal correction to Gibbs Free Energy 0.162580 Eh
Sum of electronic and zero-point Energies -499.979338 Eh
Sum of electronic and thermal Energies -499.966631 Eh
Sum of electronic and thermal Enthalpies -499.965687 Eh
Sum of electronic and thermal Free Energies -500.019970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1484 -0.6277 0.0198 4.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6893 -63.6915 -59.8581 0.9655 -0.0711 0.0197

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