GENERAL INFO

Title: 000062842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44140
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: -465.156347257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0042 -0.7702 -0.9901 1.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4868 -64.9736 -69.8169 -0.1261 1.1083 -2.1628

JOB |

Energies

Energy Value Units
SCF Done: -465.156319216 Eh
Zero-point correction 0.229266 Eh
Thermal correction to Energy 0.243589 Eh
Thermal correction to Enthalpy 0.244534 Eh
Thermal correction to Gibbs Free Energy 0.187613 Eh
Sum of electronic and zero-point Energies -464.927053 Eh
Sum of electronic and thermal Energies -464.912730 Eh
Sum of electronic and thermal Enthalpies -464.911786 Eh
Sum of electronic and thermal Free Energies -464.968706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9575 0.7658 1.0388 1.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4722 -64.5819 -70.1895 0.6144 -1.0084 -1.8702

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