GENERAL INFO

Title: 000165266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.209230379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9164 -2.4733 1.0026 3.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5869 -70.1629 -66.3947 -7.8178 2.5599 0.5778

JOB |

Energies

Energy Value Units
SCF Done: -465.209215110 Eh
Zero-point correction 0.236079 Eh
Thermal correction to Energy 0.247059 Eh
Thermal correction to Enthalpy 0.248003 Eh
Thermal correction to Gibbs Free Energy 0.200088 Eh
Sum of electronic and zero-point Energies -464.973136 Eh
Sum of electronic and thermal Energies -464.962156 Eh
Sum of electronic and thermal Enthalpies -464.961212 Eh
Sum of electronic and thermal Free Energies -465.009127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8850 2.4974 1.0025 3.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5630 -70.3475 -66.4083 -7.9728 -2.6298 -0.6268

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