GENERAL INFO

Title: 000151918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -441.995624221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 0.4136 0.0693 0.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0247 -61.3542 -61.0997 0.2677 -2.0097 -0.0192

JOB |

Energies

Energy Value Units
SCF Done: -441.995593286 Eh
Zero-point correction 0.194388 Eh
Thermal correction to Energy 0.205499 Eh
Thermal correction to Enthalpy 0.206444 Eh
Thermal correction to Gibbs Free Energy 0.156498 Eh
Sum of electronic and zero-point Energies -441.801205 Eh
Sum of electronic and thermal Energies -441.790094 Eh
Sum of electronic and thermal Enthalpies -441.789150 Eh
Sum of electronic and thermal Free Energies -441.839095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0151 -0.3671 0.2023 0.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1772 -61.2170 -61.1857 1.5599 1.7850 0.2606

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