GENERAL INFO

Title: 000277085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O
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: -427.199950816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3686 -1.2985 0.4967 1.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9693 -61.2882 -61.0135 -4.9455 2.0793 -1.5103

JOB |

Energies

Energy Value Units
SCF Done: -427.199948361 Eh
Zero-point correction 0.235121 Eh
Thermal correction to Energy 0.244105 Eh
Thermal correction to Enthalpy 0.245050 Eh
Thermal correction to Gibbs Free Energy 0.202028 Eh
Sum of electronic and zero-point Energies -426.964827 Eh
Sum of electronic and thermal Energies -426.955843 Eh
Sum of electronic and thermal Enthalpies -426.954899 Eh
Sum of electronic and thermal Free Energies -426.997921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3602 -1.3094 -0.4910 1.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8511 -61.3224 -61.0905 4.9862 2.0901 1.4413

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