GENERAL INFO

Title: 000019313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12933
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: -499.492778533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5524 1.4252 0.6582 2.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0161 -63.1439 -79.3034 -3.4578 -6.1733 -1.6135

JOB |

Energies

Energy Value Units
SCF Done: -499.492778904 Eh
Zero-point correction 0.241034 Eh
Thermal correction to Energy 0.254522 Eh
Thermal correction to Enthalpy 0.255466 Eh
Thermal correction to Gibbs Free Energy 0.200037 Eh
Sum of electronic and zero-point Energies -499.251745 Eh
Sum of electronic and thermal Energies -499.238257 Eh
Sum of electronic and thermal Enthalpies -499.237313 Eh
Sum of electronic and thermal Free Energies -499.292742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5599 1.4023 0.6781 2.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4760 -63.2327 -79.4021 -3.3652 -6.1886 -1.4566

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