GENERAL INFO

Title: 000057179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -499.446485610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2013 1.8738 0.0660 1.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6350 -67.2882 -77.3303 6.3510 2.1682 0.5237

JOB |

Energies

Energy Value Units
SCF Done: -499.446503293 Eh
Zero-point correction 0.241148 Eh
Thermal correction to Energy 0.253837 Eh
Thermal correction to Enthalpy 0.254782 Eh
Thermal correction to Gibbs Free Energy 0.202271 Eh
Sum of electronic and zero-point Energies -499.205355 Eh
Sum of electronic and thermal Energies -499.192666 Eh
Sum of electronic and thermal Enthalpies -499.191722 Eh
Sum of electronic and thermal Free Energies -499.244233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2163 1.8732 0.0137 1.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5701 -67.6335 -77.3623 -6.1787 1.8847 -0.1298

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