GENERAL INFO

Title: 000224582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2
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: -499.462272314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3782 -0.8603 -1.5152 1.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0983 -69.7453 -70.4260 7.0860 3.3896 0.9907

JOB |

Energies

Energy Value Units
SCF Done: -499.462249903 Eh
Zero-point correction 0.242737 Eh
Thermal correction to Energy 0.255645 Eh
Thermal correction to Enthalpy 0.256589 Eh
Thermal correction to Gibbs Free Energy 0.202347 Eh
Sum of electronic and zero-point Energies -499.219513 Eh
Sum of electronic and thermal Energies -499.206605 Eh
Sum of electronic and thermal Enthalpies -499.205661 Eh
Sum of electronic and thermal Free Energies -499.259903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3618 0.8650 1.5166 1.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3237 -69.2229 -70.7274 -6.6652 -3.3593 0.8160

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