GENERAL INFO

Title: 000287949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O2
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: -384.491391267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2926 1.4027 0.4175 2.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1212 -44.4696 -47.9237 -4.9377 1.4715 -2.4583

JOB |

Energies

Energy Value Units
SCF Done: -384.491382992 Eh
Zero-point correction 0.146809 Eh
Thermal correction to Energy 0.156670 Eh
Thermal correction to Enthalpy 0.157615 Eh
Thermal correction to Gibbs Free Energy 0.111430 Eh
Sum of electronic and zero-point Energies -384.344574 Eh
Sum of electronic and thermal Energies -384.334713 Eh
Sum of electronic and thermal Enthalpies -384.333768 Eh
Sum of electronic and thermal Free Energies -384.379953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5709 -0.7709 0.4374 2.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7179 -41.7726 -48.9541 -1.9292 -1.2363 0.9412

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