GENERAL INFO

Title: 000162392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.407435211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6236 2.9030 0.1664 2.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0956 -72.9321 -66.8908 16.1008 1.8566 0.8386

JOB |

Energies

Energy Value Units
SCF Done: -466.407487130 Eh
Zero-point correction 0.254682 Eh
Thermal correction to Energy 0.268779 Eh
Thermal correction to Enthalpy 0.269723 Eh
Thermal correction to Gibbs Free Energy 0.211562 Eh
Sum of electronic and zero-point Energies -466.152805 Eh
Sum of electronic and thermal Energies -466.138708 Eh
Sum of electronic and thermal Enthalpies -466.137764 Eh
Sum of electronic and thermal Free Energies -466.195925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6125 2.9095 -0.0608 2.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9570 -73.0031 -67.0530 16.1953 0.5623 1.3388

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