GENERAL INFO

Title: 000220863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O
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: -427.119846545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4285 -0.0106 0.7442 1.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3313 -59.1719 -64.0181 1.5667 2.3034 -0.1343

JOB |

Energies

Energy Value Units
SCF Done: -427.119878838 Eh
Zero-point correction 0.225466 Eh
Thermal correction to Energy 0.238644 Eh
Thermal correction to Enthalpy 0.239589 Eh
Thermal correction to Gibbs Free Energy 0.186165 Eh
Sum of electronic and zero-point Energies -426.894413 Eh
Sum of electronic and thermal Energies -426.881235 Eh
Sum of electronic and thermal Enthalpies -426.880290 Eh
Sum of electronic and thermal Free Energies -426.933714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4338 -0.0206 -0.7333 1.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2721 -59.1394 -63.9041 -1.8746 -2.1058 -0.6108

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