GENERAL INFO

Title: 000101150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80976
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: -465.231579108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2702 -0.5487 -1.2356 3.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0828 -64.7977 -67.9905 0.0388 4.7981 -0.6466

JOB |

Energies

Energy Value Units
SCF Done: -465.231586576 Eh
Zero-point correction 0.233761 Eh
Thermal correction to Energy 0.246151 Eh
Thermal correction to Enthalpy 0.247095 Eh
Thermal correction to Gibbs Free Energy 0.195504 Eh
Sum of electronic and zero-point Energies -464.997825 Eh
Sum of electronic and thermal Energies -464.985436 Eh
Sum of electronic and thermal Enthalpies -464.984492 Eh
Sum of electronic and thermal Free Energies -465.036083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2934 -0.4890 1.1985 3.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2587 -64.8206 -67.8010 0.1850 4.5807 0.5670

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