GENERAL INFO

Title: 000058271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -616.032783284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7494 -2.4060 1.1060 3.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3316 -86.8204 -94.4885 -6.3851 1.5610 -1.9624

JOB |

Energies

Energy Value Units
SCF Done: -616.032758959 Eh
Zero-point correction 0.300765 Eh
Thermal correction to Energy 0.318172 Eh
Thermal correction to Enthalpy 0.319116 Eh
Thermal correction to Gibbs Free Energy 0.254649 Eh
Sum of electronic and zero-point Energies -615.731994 Eh
Sum of electronic and thermal Energies -615.714587 Eh
Sum of electronic and thermal Enthalpies -615.713643 Eh
Sum of electronic and thermal Free Energies -615.778110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7744 -2.4998 -0.7902 3.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5575 -86.7682 -94.9194 6.0933 0.7870 0.7637

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