GENERAL INFO

Title: 000114794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -364.725218921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8372 3.6325 -1.0356 3.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3884 -48.9449 -51.4603 2.2364 -2.3500 0.4826

JOB |

Energies

Energy Value Units
SCF Done: -364.725221350 Eh
Zero-point correction 0.161331 Eh
Thermal correction to Energy 0.170967 Eh
Thermal correction to Enthalpy 0.171911 Eh
Thermal correction to Gibbs Free Energy 0.125575 Eh
Sum of electronic and zero-point Energies -364.563891 Eh
Sum of electronic and thermal Energies -364.554254 Eh
Sum of electronic and thermal Enthalpies -364.553310 Eh
Sum of electronic and thermal Free Energies -364.599646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8351 -3.7759 0.1174 3.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6037 -49.4244 -51.0416 -3.1565 1.8458 0.9437

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