GENERAL INFO

Title: 000080223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50775
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: -439.816114127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2406 4.2632 2.7894 5.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3194 -64.3098 -53.8704 -2.3343 -0.3077 -1.0581

JOB |

Energies

Energy Value Units
SCF Done: -439.816116114 Eh
Zero-point correction 0.163164 Eh
Thermal correction to Energy 0.174448 Eh
Thermal correction to Enthalpy 0.175392 Eh
Thermal correction to Gibbs Free Energy 0.124922 Eh
Sum of electronic and zero-point Energies -439.652952 Eh
Sum of electronic and thermal Energies -439.641668 Eh
Sum of electronic and thermal Enthalpies -439.640724 Eh
Sum of electronic and thermal Free Energies -439.691194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0359 -4.2608 2.8037 5.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0860 -65.4623 -53.7522 -1.3658 0.3421 1.3219

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