GENERAL INFO

Title: 000001774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/649
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: -364.680989942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7093 3.8025 0.1119 4.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7396 -55.1515 -48.4106 -3.6922 -0.0218 -0.3800

JOB |

Energies

Energy Value Units
SCF Done: -364.680999550 Eh
Zero-point correction 0.162029 Eh
Thermal correction to Energy 0.170363 Eh
Thermal correction to Enthalpy 0.171307 Eh
Thermal correction to Gibbs Free Energy 0.129767 Eh
Sum of electronic and zero-point Energies -364.518971 Eh
Sum of electronic and thermal Energies -364.510637 Eh
Sum of electronic and thermal Enthalpies -364.509692 Eh
Sum of electronic and thermal Free Energies -364.551232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9088 -3.7074 0.0534 4.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9695 -55.0292 -48.3973 4.0638 -0.0961 -0.0014

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