GENERAL INFO

Title: 000101231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80910
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: -364.667501812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9661 -0.0042 -0.0989 0.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2412 -44.0158 -50.6115 -2.0223 -0.7969 1.6943

JOB |

Energies

Energy Value Units
SCF Done: -364.667497421 Eh
Zero-point correction 0.158233 Eh
Thermal correction to Energy 0.168474 Eh
Thermal correction to Enthalpy 0.169418 Eh
Thermal correction to Gibbs Free Energy 0.120751 Eh
Sum of electronic and zero-point Energies -364.509264 Eh
Sum of electronic and thermal Energies -364.499024 Eh
Sum of electronic and thermal Enthalpies -364.498079 Eh
Sum of electronic and thermal Free Energies -364.546746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9682 0.0744 0.0005 0.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5243 -43.3856 -51.0296 2.1223 0.0429 0.0337

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