GENERAL INFO

Title: 000015827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 1
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: -349.879370101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3240 2.5233 0.9335 2.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5440 -52.1263 -50.3685 8.6556 3.6574 -0.6709

JOB |

Energies

Energy Value Units
SCF Done: -349.879394399 Eh
Zero-point correction 0.193751 Eh
Thermal correction to Energy 0.204185 Eh
Thermal correction to Enthalpy 0.205130 Eh
Thermal correction to Gibbs Free Energy 0.157340 Eh
Sum of electronic and zero-point Energies -349.685643 Eh
Sum of electronic and thermal Energies -349.675209 Eh
Sum of electronic and thermal Enthalpies -349.674265 Eh
Sum of electronic and thermal Free Energies -349.722055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2644 -2.5449 0.9573 2.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3550 -52.5889 -50.3508 8.9620 -3.7974 0.7609

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