GENERAL INFO

Title: 000214477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127955
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: -612.424300869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1455 -1.4924 1.0886 6.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7267 -76.6431 -95.2953 -9.7087 0.6951 0.8156

JOB |

Energies

Energy Value Units
SCF Done: -612.424296870 Eh
Zero-point correction 0.238816 Eh
Thermal correction to Energy 0.251804 Eh
Thermal correction to Enthalpy 0.252748 Eh
Thermal correction to Gibbs Free Energy 0.196866 Eh
Sum of electronic and zero-point Energies -612.185481 Eh
Sum of electronic and thermal Energies -612.172493 Eh
Sum of electronic and thermal Enthalpies -612.171549 Eh
Sum of electronic and thermal Free Energies -612.227431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1423 1.5356 1.0458 6.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4129 -76.8013 -95.2820 -9.9918 -0.5008 -0.9219

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