GENERAL INFO

Title: 000281973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O
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: -465.239431219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7911 1.3709 1.1667 3.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1880 -66.2003 -66.6817 -3.6487 -3.1394 -0.0356

JOB |

Energies

Energy Value Units
SCF Done: -465.239414027 Eh
Zero-point correction 0.236761 Eh
Thermal correction to Energy 0.247676 Eh
Thermal correction to Enthalpy 0.248620 Eh
Thermal correction to Gibbs Free Energy 0.200842 Eh
Sum of electronic and zero-point Energies -465.002653 Eh
Sum of electronic and thermal Energies -464.991738 Eh
Sum of electronic and thermal Enthalpies -464.990794 Eh
Sum of electronic and thermal Free Energies -465.038572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7919 1.4031 -1.1256 3.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4726 -66.3564 -66.5487 3.9296 -2.9690 0.0181

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