GENERAL INFO

Title: 000233288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2
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: -612.455515873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4734 -0.0038 0.9250 5.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2751 -75.5821 -95.5027 0.0118 2.7831 0.0185

JOB |

Energies

Energy Value Units
SCF Done: -612.455512138 Eh
Zero-point correction 0.238576 Eh
Thermal correction to Energy 0.252052 Eh
Thermal correction to Enthalpy 0.252996 Eh
Thermal correction to Gibbs Free Energy 0.196177 Eh
Sum of electronic and zero-point Energies -612.216936 Eh
Sum of electronic and thermal Energies -612.203460 Eh
Sum of electronic and thermal Enthalpies -612.202516 Eh
Sum of electronic and thermal Free Energies -612.259335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4797 -0.0007 -0.8868 5.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0230 -75.5821 -95.5534 -0.0017 2.6313 -0.0010

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