GENERAL INFO

Title: 000025066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 O 2
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: -439.834926696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1317 2.2350 1.5885 5.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3387 -57.5906 -50.6278 2.2657 0.6576 -1.5726

JOB |

Energies

Energy Value Units
SCF Done: -439.834930738 Eh
Zero-point correction 0.163903 Eh
Thermal correction to Energy 0.174612 Eh
Thermal correction to Enthalpy 0.175556 Eh
Thermal correction to Gibbs Free Energy 0.128703 Eh
Sum of electronic and zero-point Energies -439.671027 Eh
Sum of electronic and thermal Energies -439.660319 Eh
Sum of electronic and thermal Enthalpies -439.659375 Eh
Sum of electronic and thermal Free Energies -439.706227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0257 2.4511 -1.6075 5.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9934 -56.5418 -51.2996 -0.6202 2.4146 2.3637

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