GENERAL INFO

Title: 000141527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73294
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: -424.998955842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 2.3837 0.0000 2.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1142 -50.1872 -54.7947 -0.0029 1.4308 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -424.998955841 Eh
Zero-point correction 0.200291 Eh
Thermal correction to Energy 0.210065 Eh
Thermal correction to Enthalpy 0.211009 Eh
Thermal correction to Gibbs Free Energy 0.164886 Eh
Sum of electronic and zero-point Energies -424.798665 Eh
Sum of electronic and thermal Energies -424.788891 Eh
Sum of electronic and thermal Enthalpies -424.787947 Eh
Sum of electronic and thermal Free Energies -424.834070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -2.3837 0.0000 2.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1142 -50.3927 -54.7947 0.0033 -1.4308 0.0004

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