GENERAL INFO

Title: 000018398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 2
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: -384.611900729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0026 -3.5509 -0.1051 5.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8418 -49.7435 -46.1440 -5.3850 0.1119 -0.1405

JOB |

Energies

Energy Value Units
SCF Done: -384.611895990 Eh
Zero-point correction 0.150138 Eh
Thermal correction to Energy 0.158390 Eh
Thermal correction to Enthalpy 0.159335 Eh
Thermal correction to Gibbs Free Energy 0.117829 Eh
Sum of electronic and zero-point Energies -384.461758 Eh
Sum of electronic and thermal Energies -384.453506 Eh
Sum of electronic and thermal Enthalpies -384.452561 Eh
Sum of electronic and thermal Free Energies -384.494067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9273 3.6341 -0.1017 5.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2398 -50.0645 -46.1450 5.8147 -0.4317 0.0694

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