GENERAL INFO

Title: 000155155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96238
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: -363.500948239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8555 2.0418 -0.9205 4.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3007 -44.2810 -46.3225 -6.1490 1.0539 0.3161

JOB |

Energies

Energy Value Units
SCF Done: -363.500947013 Eh
Zero-point correction 0.138993 Eh
Thermal correction to Energy 0.147218 Eh
Thermal correction to Enthalpy 0.148162 Eh
Thermal correction to Gibbs Free Energy 0.105547 Eh
Sum of electronic and zero-point Energies -363.361954 Eh
Sum of electronic and thermal Energies -363.353729 Eh
Sum of electronic and thermal Enthalpies -363.352785 Eh
Sum of electronic and thermal Free Energies -363.395400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8095 2.0637 1.0538 4.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1440 -44.5057 -46.3850 6.4772 1.5328 -0.3120

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