GENERAL INFO

Title: 000180303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 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: -363.466280079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4650 1.4060 -1.4256 2.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1656 -51.1430 -44.1337 -1.9274 -0.3257 -0.5540

JOB |

Energies

Energy Value Units
SCF Done: -363.466346495 Eh
Zero-point correction 0.138442 Eh
Thermal correction to Energy 0.146697 Eh
Thermal correction to Enthalpy 0.147641 Eh
Thermal correction to Gibbs Free Energy 0.105374 Eh
Sum of electronic and zero-point Energies -363.327905 Eh
Sum of electronic and thermal Energies -363.319649 Eh
Sum of electronic and thermal Enthalpies -363.318705 Eh
Sum of electronic and thermal Free Energies -363.360973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5222 -1.1640 1.6119 2.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0782 -44.4039 -51.0313 0.5745 1.7368 -1.6371

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