GENERAL INFO

Title: 000141000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73699
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: -364.718330199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2153 -3.9422 -0.6108 3.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3543 -51.5515 -50.8583 2.6003 0.1948 -0.5502

JOB |

Energies

Energy Value Units
SCF Done: -364.718323750 Eh
Zero-point correction 0.160191 Eh
Thermal correction to Energy 0.170300 Eh
Thermal correction to Enthalpy 0.171244 Eh
Thermal correction to Gibbs Free Energy 0.124653 Eh
Sum of electronic and zero-point Energies -364.558133 Eh
Sum of electronic and thermal Energies -364.548024 Eh
Sum of electronic and thermal Enthalpies -364.547080 Eh
Sum of electronic and thermal Free Energies -364.593670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2807 3.9850 0.0047 3.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2883 -52.3359 -50.7105 2.2247 0.0042 -0.0076

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