GENERAL INFO

Title: 000135633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -611.289611361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2360 -1.6620 -0.0072 2.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2285 -71.6736 -96.3099 -4.5340 -0.0426 0.0110

JOB |

Energies

Energy Value Units
SCF Done: -611.289607941 Eh
Zero-point correction 0.217808 Eh
Thermal correction to Energy 0.229906 Eh
Thermal correction to Enthalpy 0.230850 Eh
Thermal correction to Gibbs Free Energy 0.178391 Eh
Sum of electronic and zero-point Energies -611.071800 Eh
Sum of electronic and thermal Energies -611.059702 Eh
Sum of electronic and thermal Enthalpies -611.058758 Eh
Sum of electronic and thermal Free Energies -611.111217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2603 -1.6287 0.0072 2.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3754 -71.8491 -96.3099 4.3657 -0.0421 -0.0101

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