GENERAL INFO

Title: 000122400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91964
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: -442.008886558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0839 2.1896 2.7386 4.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8741 -63.4998 -64.4459 -8.4765 1.3459 3.3720

JOB |

Energies

Energy Value Units
SCF Done: -442.008866744 Eh
Zero-point correction 0.191760 Eh
Thermal correction to Energy 0.204110 Eh
Thermal correction to Enthalpy 0.205054 Eh
Thermal correction to Gibbs Free Energy 0.153665 Eh
Sum of electronic and zero-point Energies -441.817106 Eh
Sum of electronic and thermal Energies -441.804757 Eh
Sum of electronic and thermal Enthalpies -441.803813 Eh
Sum of electronic and thermal Free Energies -441.855202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7374 -1.4801 3.4819 4.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2822 -67.2358 -63.3106 -8.9757 2.6194 -1.8590

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