GENERAL INFO

Title: 000116610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 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: -503.033047539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1156 0.3711 0.0610 0.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2432 -76.6106 -79.4487 9.0273 8.1514 -2.4269

JOB |

Energies

Energy Value Units
SCF Done: -503.033021664 Eh
Zero-point correction 0.306951 Eh
Thermal correction to Energy 0.323199 Eh
Thermal correction to Enthalpy 0.324144 Eh
Thermal correction to Gibbs Free Energy 0.260486 Eh
Sum of electronic and zero-point Energies -502.726071 Eh
Sum of electronic and thermal Energies -502.709822 Eh
Sum of electronic and thermal Enthalpies -502.708878 Eh
Sum of electronic and thermal Free Energies -502.772536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1263 -0.2074 0.3093 0.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7835 -75.6388 -79.8132 0.4364 -12.4157 -1.8830

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