GENERAL INFO

Title: 000182819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -518.278083117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2816 3.5723 1.0966 5.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0554 -68.1540 -68.5575 9.8013 2.5262 -0.0251

JOB |

Energies

Energy Value Units
SCF Done: -518.278075917 Eh
Zero-point correction 0.220038 Eh
Thermal correction to Energy 0.233278 Eh
Thermal correction to Enthalpy 0.234222 Eh
Thermal correction to Gibbs Free Energy 0.177587 Eh
Sum of electronic and zero-point Energies -518.058038 Eh
Sum of electronic and thermal Energies -518.044798 Eh
Sum of electronic and thermal Enthalpies -518.043854 Eh
Sum of electronic and thermal Free Energies -518.100489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2580 3.6398 -0.9580 5.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8038 -68.1781 -68.5746 -10.3265 2.2745 0.0917

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