GENERAL INFO

Title: 000009234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -309.432441249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0004 2.1605 2.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0563 -39.7630 -46.7709 0.0006 0.0002 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -309.432441249 Eh
Zero-point correction 0.149528 Eh
Thermal correction to Energy 0.155175 Eh
Thermal correction to Enthalpy 0.156119 Eh
Thermal correction to Gibbs Free Energy 0.120349 Eh
Sum of electronic and zero-point Energies -309.282913 Eh
Sum of electronic and thermal Energies -309.277266 Eh
Sum of electronic and thermal Enthalpies -309.276322 Eh
Sum of electronic and thermal Free Energies -309.312092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0004 -2.1605 2.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0564 -39.7630 -46.8677 -0.0001 0.0003 0.0012

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