GENERAL INFO

Title: 000112757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -614.811925591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8933 0.2487 -1.2560 4.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5869 -91.4785 -92.9172 12.9130 0.9205 -2.9483

JOB |

Energies

Energy Value Units
SCF Done: -614.811889515 Eh
Zero-point correction 0.281107 Eh
Thermal correction to Energy 0.296872 Eh
Thermal correction to Enthalpy 0.297816 Eh
Thermal correction to Gibbs Free Energy 0.235897 Eh
Sum of electronic and zero-point Energies -614.530783 Eh
Sum of electronic and thermal Energies -614.515018 Eh
Sum of electronic and thermal Enthalpies -614.514073 Eh
Sum of electronic and thermal Free Energies -614.575993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5266 1.6679 1.2559 4.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4476 -106.7305 -92.8202 -15.1244 0.5980 -2.8912

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