GENERAL INFO

Title: 000091496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59044
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: -465.200298690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5926 -1.1507 2.4530 2.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4752 -65.5303 -70.6003 1.0975 -4.6267 0.9756

JOB |

Energies

Energy Value Units
SCF Done: -465.200375790 Eh
Zero-point correction 0.234907 Eh
Thermal correction to Energy 0.246550 Eh
Thermal correction to Enthalpy 0.247494 Eh
Thermal correction to Gibbs Free Energy 0.197703 Eh
Sum of electronic and zero-point Energies -464.965469 Eh
Sum of electronic and thermal Energies -464.953826 Eh
Sum of electronic and thermal Enthalpies -464.952881 Eh
Sum of electronic and thermal Free Energies -465.002673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5099 1.7217 -2.1142 2.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1837 -66.4488 -70.0034 -2.1689 4.1145 2.2215

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