GENERAL INFO

Title: 000290942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182281
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: -614.804773205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1232 -1.5480 0.9963 2.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8302 -85.3766 -93.8154 -0.9437 -2.6605 -0.6917

JOB |

Energies

Energy Value Units
SCF Done: -614.804799062 Eh
Zero-point correction 0.282091 Eh
Thermal correction to Energy 0.296664 Eh
Thermal correction to Enthalpy 0.297608 Eh
Thermal correction to Gibbs Free Energy 0.241077 Eh
Sum of electronic and zero-point Energies -614.522708 Eh
Sum of electronic and thermal Energies -614.508135 Eh
Sum of electronic and thermal Enthalpies -614.507191 Eh
Sum of electronic and thermal Free Energies -614.563722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9345 1.8014 0.7276 2.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1080 -85.7167 -93.6968 -0.0165 2.8777 -0.4053

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