GENERAL INFO

Title: 000137426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -310.630019320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0608 -2.3357 0.7929 3.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7560 -47.8175 -43.1080 -4.5073 0.6278 0.5572

JOB |

Energies

Energy Value Units
SCF Done: -310.630009419 Eh
Zero-point correction 0.165316 Eh
Thermal correction to Energy 0.174620 Eh
Thermal correction to Enthalpy 0.175564 Eh
Thermal correction to Gibbs Free Energy 0.131607 Eh
Sum of electronic and zero-point Energies -310.464693 Eh
Sum of electronic and thermal Energies -310.455390 Eh
Sum of electronic and thermal Enthalpies -310.454445 Eh
Sum of electronic and thermal Free Energies -310.498402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5140 2.7290 -0.7696 3.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0324 -49.8528 -43.0966 4.2643 -0.5022 0.6450

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