GENERAL INFO

Title: 000039432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -443.187125762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8485 2.1757 2.8983 3.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9345 -65.5410 -64.8212 3.0534 5.7175 -3.4125

JOB |

Energies

Energy Value Units
SCF Done: -443.187107996 Eh
Zero-point correction 0.216536 Eh
Thermal correction to Energy 0.228711 Eh
Thermal correction to Enthalpy 0.229655 Eh
Thermal correction to Gibbs Free Energy 0.176296 Eh
Sum of electronic and zero-point Energies -442.970572 Eh
Sum of electronic and thermal Energies -442.958397 Eh
Sum of electronic and thermal Enthalpies -442.957453 Eh
Sum of electronic and thermal Free Energies -443.010812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6967 -3.5648 0.8122 3.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3783 -67.3105 -61.3859 7.0325 -2.7710 -0.6839

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