GENERAL INFO

Title: 000034627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28017
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: -465.205714840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4252 -0.1512 -1.4265 1.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3161 -66.7596 -70.9347 0.1506 5.2177 -3.4941

JOB |

Energies

Energy Value Units
SCF Done: -465.205722595 Eh
Zero-point correction 0.236037 Eh
Thermal correction to Energy 0.247625 Eh
Thermal correction to Enthalpy 0.248569 Eh
Thermal correction to Gibbs Free Energy 0.198294 Eh
Sum of electronic and zero-point Energies -464.969686 Eh
Sum of electronic and thermal Energies -464.958098 Eh
Sum of electronic and thermal Enthalpies -464.957154 Eh
Sum of electronic and thermal Free Energies -465.007429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3953 1.3494 -0.5108 1.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5952 -68.4107 -68.9857 -4.7390 1.6852 4.1926

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