GENERAL INFO

Title: 000224242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O
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: -310.602624286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6274 -2.1723 -0.0978 2.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8002 -47.2243 -43.0986 -1.7442 -0.9322 -0.7569

JOB |

Energies

Energy Value Units
SCF Done: -310.602626189 Eh
Zero-point correction 0.168569 Eh
Thermal correction to Energy 0.176732 Eh
Thermal correction to Enthalpy 0.177676 Eh
Thermal correction to Gibbs Free Energy 0.135538 Eh
Sum of electronic and zero-point Energies -310.434057 Eh
Sum of electronic and thermal Energies -310.425895 Eh
Sum of electronic and thermal Enthalpies -310.424950 Eh
Sum of electronic and thermal Free Energies -310.467088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6189 2.1750 0.0902 2.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7214 -47.2694 -43.1113 1.9057 0.9076 -0.8183

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