GENERAL INFO

Title: 000090729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60505
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: -363.503282733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8500 -0.2693 0.6782 1.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5206 -49.7564 -47.1723 -2.1428 2.1289 0.5532

JOB |

Energies

Energy Value Units
SCF Done: -363.503284792 Eh
Zero-point correction 0.140187 Eh
Thermal correction to Energy 0.148252 Eh
Thermal correction to Enthalpy 0.149196 Eh
Thermal correction to Gibbs Free Energy 0.107582 Eh
Sum of electronic and zero-point Energies -363.363098 Eh
Sum of electronic and thermal Energies -363.355033 Eh
Sum of electronic and thermal Enthalpies -363.354089 Eh
Sum of electronic and thermal Free Energies -363.395703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8652 0.3573 -0.6157 1.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6456 -47.5888 -49.3770 -0.2341 2.7894 -1.1024

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