GENERAL INFO

Title: 000182198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118328
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: -499.487189274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1092 0.0000 -0.0001 0.1092

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6271 -77.6526 -74.5764 -0.0015 0.0000 -1.4038

JOB |

Energies

Energy Value Units
SCF Done: -499.487187645 Eh
Zero-point correction 0.239534 Eh
Thermal correction to Energy 0.253276 Eh
Thermal correction to Enthalpy 0.254220 Eh
Thermal correction to Gibbs Free Energy 0.198535 Eh
Sum of electronic and zero-point Energies -499.247653 Eh
Sum of electronic and thermal Energies -499.233912 Eh
Sum of electronic and thermal Enthalpies -499.232968 Eh
Sum of electronic and thermal Free Energies -499.288653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1093 0.0000 0.0001 0.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6158 -77.5571 -74.6717 0.0003 0.0001 1.5020

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