GENERAL INFO

Title: 000089501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 2
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: -425.029464078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7769 0.0884 -1.6101 2.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4619 -58.7095 -55.5822 1.4171 0.1564 0.9322

JOB |

Energies

Energy Value Units
SCF Done: -425.029472303 Eh
Zero-point correction 0.201490 Eh
Thermal correction to Energy 0.211328 Eh
Thermal correction to Enthalpy 0.212272 Eh
Thermal correction to Gibbs Free Energy 0.166967 Eh
Sum of electronic and zero-point Energies -424.827983 Eh
Sum of electronic and thermal Energies -424.818145 Eh
Sum of electronic and thermal Enthalpies -424.817200 Eh
Sum of electronic and thermal Free Energies -424.862505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7600 0.0822 1.6289 2.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4073 -58.7146 -55.6130 -1.3846 0.2073 -1.0502

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