GENERAL INFO

Title: 000271065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O
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: -543.736818890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7708 -0.9256 -1.0252 1.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4162 -79.2868 -80.8986 -0.9035 -2.5868 -0.1333

JOB |

Energies

Energy Value Units
SCF Done: -543.736904837 Eh
Zero-point correction 0.293974 Eh
Thermal correction to Energy 0.307628 Eh
Thermal correction to Enthalpy 0.308572 Eh
Thermal correction to Gibbs Free Energy 0.252895 Eh
Sum of electronic and zero-point Energies -543.442931 Eh
Sum of electronic and thermal Energies -543.429277 Eh
Sum of electronic and thermal Enthalpies -543.428333 Eh
Sum of electronic and thermal Free Energies -543.484010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8548 1.1319 0.7001 1.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2078 -79.4422 -80.9966 1.3154 1.8753 -0.7923

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