GENERAL INFO

Title: 000138567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71997
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: -364.714372511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2133 0.2988 0.1040 1.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6826 -50.2608 -48.3709 -1.5783 -0.0380 -0.1143

JOB |

Energies

Energy Value Units
SCF Done: -364.714353317 Eh
Zero-point correction 0.163812 Eh
Thermal correction to Energy 0.171963 Eh
Thermal correction to Enthalpy 0.172908 Eh
Thermal correction to Gibbs Free Energy 0.131272 Eh
Sum of electronic and zero-point Energies -364.550541 Eh
Sum of electronic and thermal Energies -364.542390 Eh
Sum of electronic and thermal Enthalpies -364.541446 Eh
Sum of electronic and thermal Free Energies -364.583081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2228 -0.2742 -0.0463 1.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6101 -50.3360 -48.3498 1.4162 -0.0608 -0.1190

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