GENERAL INFO

Title: 000094781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61520
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: -364.690440002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3608 4.2726 -0.1106 4.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5666 -50.4365 -48.7997 10.7400 3.1511 -1.4652

JOB |

Energies

Energy Value Units
SCF Done: -364.690442149 Eh
Zero-point correction 0.160453 Eh
Thermal correction to Energy 0.170360 Eh
Thermal correction to Enthalpy 0.171304 Eh
Thermal correction to Gibbs Free Energy 0.124190 Eh
Sum of electronic and zero-point Energies -364.529989 Eh
Sum of electronic and thermal Energies -364.520082 Eh
Sum of electronic and thermal Enthalpies -364.519138 Eh
Sum of electronic and thermal Free Energies -364.566252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1980 -4.3410 0.4079 4.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6914 -52.0586 -48.5856 -11.9905 -2.2220 -1.1123

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