GENERAL INFO

Title: 000073830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43091
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: -310.641058833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8141 0.0095 0.9958 2.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3406 -44.4517 -43.7835 -0.0140 -3.7636 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -310.641053577 Eh
Zero-point correction 0.168728 Eh
Thermal correction to Energy 0.175756 Eh
Thermal correction to Enthalpy 0.176700 Eh
Thermal correction to Gibbs Free Energy 0.138251 Eh
Sum of electronic and zero-point Energies -310.472325 Eh
Sum of electronic and thermal Energies -310.465298 Eh
Sum of electronic and thermal Enthalpies -310.464354 Eh
Sum of electronic and thermal Free Energies -310.502802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7938 0.0082 -1.0320 2.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1522 -44.4512 -43.9294 -0.0637 3.7953 -0.0203

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