GENERAL INFO

Title: 000047095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -574.428079283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5736 -1.9418 0.0679 2.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4765 -70.6820 -88.9393 -0.8838 0.0554 -0.7040

JOB |

Energies

Energy Value Units
SCF Done: -574.428081684 Eh
Zero-point correction 0.235213 Eh
Thermal correction to Energy 0.247140 Eh
Thermal correction to Enthalpy 0.248084 Eh
Thermal correction to Gibbs Free Energy 0.198126 Eh
Sum of electronic and zero-point Energies -574.192869 Eh
Sum of electronic and thermal Energies -574.180942 Eh
Sum of electronic and thermal Enthalpies -574.179998 Eh
Sum of electronic and thermal Free Energies -574.229956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5935 -1.9362 -0.0534 2.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3995 -70.7229 -88.9489 0.9027 0.0648 0.5635

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