GENERAL INFO

Title: 000107241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 2 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: -577.013721546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1181 2.9172 1.7190 3.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6345 -82.4906 -80.1602 9.7289 -0.7327 0.3294

JOB |

Energies

Energy Value Units
SCF Done: -577.013761805 Eh
Zero-point correction 0.291284 Eh
Thermal correction to Energy 0.306055 Eh
Thermal correction to Enthalpy 0.306999 Eh
Thermal correction to Gibbs Free Energy 0.250338 Eh
Sum of electronic and zero-point Energies -576.722478 Eh
Sum of electronic and thermal Energies -576.707707 Eh
Sum of electronic and thermal Enthalpies -576.706762 Eh
Sum of electronic and thermal Free Energies -576.763424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0415 -3.0512 -1.5722 3.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8048 -83.3560 -80.2469 -9.8502 1.1097 0.7278

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