GENERAL INFO

Title: 000290923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2
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: -614.802681528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2320 -1.2119 0.8733 1.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2920 -85.0046 -92.9687 -0.9764 3.6344 -1.4250

JOB |

Energies

Energy Value Units
SCF Done: -614.802665044 Eh
Zero-point correction 0.281057 Eh
Thermal correction to Energy 0.295985 Eh
Thermal correction to Enthalpy 0.296929 Eh
Thermal correction to Gibbs Free Energy 0.239029 Eh
Sum of electronic and zero-point Energies -614.521608 Eh
Sum of electronic and thermal Energies -614.506680 Eh
Sum of electronic and thermal Enthalpies -614.505736 Eh
Sum of electronic and thermal Free Energies -614.563636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2146 1.3115 0.7198 1.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4063 -84.7923 -93.0887 -1.3550 -3.4631 0.5293

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