GENERAL INFO

Title: 000257362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161915
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: -614.839527395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1485 -2.6112 -1.0470 3.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6187 -85.8149 -94.1732 -0.0205 1.4527 0.3608

JOB |

Energies

Energy Value Units
SCF Done: -614.839519389 Eh
Zero-point correction 0.282634 Eh
Thermal correction to Energy 0.297194 Eh
Thermal correction to Enthalpy 0.298138 Eh
Thermal correction to Gibbs Free Energy 0.241155 Eh
Sum of electronic and zero-point Energies -614.556885 Eh
Sum of electronic and thermal Energies -614.542325 Eh
Sum of electronic and thermal Enthalpies -614.541381 Eh
Sum of electronic and thermal Free Energies -614.598364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0602 -2.6636 -1.0074 3.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0881 -85.9338 -94.1018 -0.3665 1.5291 0.2243

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