GENERAL INFO

Title: 000076101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 2
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: -502.335578443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0853 2.0042 -0.0020 2.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5026 -72.2375 -68.0206 6.1028 0.0180 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -502.335573440 Eh
Zero-point correction 0.231818 Eh
Thermal correction to Energy 0.245619 Eh
Thermal correction to Enthalpy 0.246563 Eh
Thermal correction to Gibbs Free Energy 0.189624 Eh
Sum of electronic and zero-point Energies -502.103756 Eh
Sum of electronic and thermal Energies -502.089955 Eh
Sum of electronic and thermal Enthalpies -502.089011 Eh
Sum of electronic and thermal Free Energies -502.145949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0613 2.0169 0.0004 2.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6496 -72.5124 -68.0207 -6.2717 0.0075 -0.0015

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