GENERAL INFO

Title: 000072797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -649.715595012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6147 -0.1309 -0.0008 2.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5391 -61.4419 -94.8021 3.3285 0.0023 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -649.715504917 Eh
Zero-point correction 0.235957 Eh
Thermal correction to Energy 0.248615 Eh
Thermal correction to Enthalpy 0.249559 Eh
Thermal correction to Gibbs Free Energy 0.197278 Eh
Sum of electronic and zero-point Energies -649.479548 Eh
Sum of electronic and thermal Energies -649.466890 Eh
Sum of electronic and thermal Enthalpies -649.465946 Eh
Sum of electronic and thermal Free Energies -649.518227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6400 0.2712 0.0006 2.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0330 -61.9130 -94.8003 -0.5788 0.0027 -0.0042

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