GENERAL INFO

Title: 000243293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O
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: -387.921012854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0941 -0.0008 -2.1153 2.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8087 -54.7419 -57.9522 0.0016 5.3979 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -387.921012231 Eh
Zero-point correction 0.204843 Eh
Thermal correction to Energy 0.213321 Eh
Thermal correction to Enthalpy 0.214265 Eh
Thermal correction to Gibbs Free Energy 0.171749 Eh
Sum of electronic and zero-point Energies -387.716169 Eh
Sum of electronic and thermal Energies -387.707692 Eh
Sum of electronic and thermal Enthalpies -387.706748 Eh
Sum of electronic and thermal Free Energies -387.749264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0818 0.0002 2.1216 2.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7806 -54.7420 -58.0772 -0.0005 -5.4349 -0.0003

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