GENERAL INFO

Title: 000083245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -597.224016041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5889 -0.8747 -1.3051 8.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.9039 -72.6407 -71.7312 0.6221 -0.1778 -1.8480

JOB |

Energies

Energy Value Units
SCF Done: -597.224008518 Eh
Zero-point correction 0.290686 Eh
Thermal correction to Energy 0.306606 Eh
Thermal correction to Enthalpy 0.307550 Eh
Thermal correction to Gibbs Free Energy 0.247406 Eh
Sum of electronic and zero-point Energies -596.933322 Eh
Sum of electronic and thermal Energies -596.917403 Eh
Sum of electronic and thermal Enthalpies -596.916458 Eh
Sum of electronic and thermal Free Energies -596.976603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6503 -0.5558 1.4293 7.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9719 -72.3028 -72.1985 -0.6838 0.4331 1.9854

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