GENERAL INFO

Title: 000021420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -538.997257076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -4.0436 0.0335 4.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1883 -75.5408 -77.9592 0.0054 -0.0442 -0.0282

JOB |

Energies

Energy Value Units
SCF Done: -538.997259959 Eh
Zero-point correction 0.281556 Eh
Thermal correction to Energy 0.297509 Eh
Thermal correction to Enthalpy 0.298453 Eh
Thermal correction to Gibbs Free Energy 0.239717 Eh
Sum of electronic and zero-point Energies -538.715704 Eh
Sum of electronic and thermal Energies -538.699751 Eh
Sum of electronic and thermal Enthalpies -538.698807 Eh
Sum of electronic and thermal Free Energies -538.757543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 4.0436 0.0230 4.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1887 -75.5231 -77.9593 -0.0017 0.0575 0.0082

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