GENERAL INFO

Title: 000298599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NO
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: -363.499529003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1097 0.9112 0.8866 4.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1269 -44.6885 -45.3989 -2.0927 -1.7965 -0.2277

JOB |

Energies

Energy Value Units
SCF Done: -363.499527314 Eh
Zero-point correction 0.138409 Eh
Thermal correction to Energy 0.147010 Eh
Thermal correction to Enthalpy 0.147954 Eh
Thermal correction to Gibbs Free Energy 0.104858 Eh
Sum of electronic and zero-point Energies -363.361118 Eh
Sum of electronic and thermal Energies -363.352517 Eh
Sum of electronic and thermal Enthalpies -363.351573 Eh
Sum of electronic and thermal Free Energies -363.394669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0776 1.0018 0.9356 4.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0525 -44.8745 -45.4851 -2.5926 -2.0511 -0.3551

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