GENERAL INFO

Title: 000062220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -387.911085260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5533 2.6767 0.0745 3.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2015 -57.5588 -54.3111 -10.6000 0.8621 -1.0776

JOB |

Energies

Energy Value Units
SCF Done: -387.911096805 Eh
Zero-point correction 0.198482 Eh
Thermal correction to Energy 0.210003 Eh
Thermal correction to Enthalpy 0.210947 Eh
Thermal correction to Gibbs Free Energy 0.159738 Eh
Sum of electronic and zero-point Energies -387.712615 Eh
Sum of electronic and thermal Energies -387.701094 Eh
Sum of electronic and thermal Enthalpies -387.700150 Eh
Sum of electronic and thermal Free Energies -387.751359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5537 2.6767 -0.0657 3.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2710 -57.6550 -54.3387 10.7277 0.9602 0.9277

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