GENERAL INFO

Title: 000027547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -613.661407372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7574 -2.3159 0.8338 3.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5617 -77.2357 -94.9076 -2.3483 -2.9392 0.4247

JOB |

Energies

Energy Value Units
SCF Done: -613.661418144 Eh
Zero-point correction 0.263114 Eh
Thermal correction to Energy 0.276137 Eh
Thermal correction to Enthalpy 0.277081 Eh
Thermal correction to Gibbs Free Energy 0.224282 Eh
Sum of electronic and zero-point Energies -613.398304 Eh
Sum of electronic and thermal Energies -613.385281 Eh
Sum of electronic and thermal Enthalpies -613.384337 Eh
Sum of electronic and thermal Free Energies -613.437137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6856 -2.3564 0.8676 3.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6946 -77.5620 -94.9698 -2.7207 -2.7849 0.1861

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