GENERAL INFO

Title: 000076527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48712
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: -363.462443577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1094 4.3726 0.2350 4.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3430 -47.4120 -48.6346 -10.1017 2.9880 1.5120

JOB |

Energies

Energy Value Units
SCF Done: -363.462440994 Eh
Zero-point correction 0.136902 Eh
Thermal correction to Energy 0.146297 Eh
Thermal correction to Enthalpy 0.147241 Eh
Thermal correction to Gibbs Free Energy 0.100897 Eh
Sum of electronic and zero-point Energies -363.325539 Eh
Sum of electronic and thermal Energies -363.316144 Eh
Sum of electronic and thermal Enthalpies -363.315200 Eh
Sum of electronic and thermal Free Energies -363.361544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9885 -4.4212 0.3508 4.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3012 -48.7908 -48.4809 -10.8708 -2.6669 -1.3192

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