GENERAL INFO

Title: 000077195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48215
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: -310.630508164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3769 -1.3885 -0.9330 1.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5784 -45.3787 -43.9226 3.3066 2.9872 -0.3706

JOB |

Energies

Energy Value Units
SCF Done: -310.630506871 Eh
Zero-point correction 0.169692 Eh
Thermal correction to Energy 0.176663 Eh
Thermal correction to Enthalpy 0.177607 Eh
Thermal correction to Gibbs Free Energy 0.138570 Eh
Sum of electronic and zero-point Energies -310.460814 Eh
Sum of electronic and thermal Energies -310.453844 Eh
Sum of electronic and thermal Enthalpies -310.452900 Eh
Sum of electronic and thermal Free Energies -310.491937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3906 1.3953 0.9171 1.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5338 -45.4157 -43.9895 -3.2450 -2.8718 -0.4159

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