GENERAL INFO

Title: 000225034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134939
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: -310.592410215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2973 -0.5979 1.4170 1.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7485 -43.0197 -45.8238 -1.3402 -0.6311 0.2060

JOB |

Energies

Energy Value Units
SCF Done: -310.592415768 Eh
Zero-point correction 0.166823 Eh
Thermal correction to Energy 0.175332 Eh
Thermal correction to Enthalpy 0.176276 Eh
Thermal correction to Gibbs Free Energy 0.133861 Eh
Sum of electronic and zero-point Energies -310.425593 Eh
Sum of electronic and thermal Energies -310.417084 Eh
Sum of electronic and thermal Enthalpies -310.416140 Eh
Sum of electronic and thermal Free Energies -310.458555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2471 1.1003 1.0871 1.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6788 -43.6150 -45.3386 -0.9824 1.0534 -1.0707

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