GENERAL INFO

Title: 000096564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -649.351840364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.3652 0.0004 2.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9019 -72.9254 -101.7067 0.0027 -1.8109 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -649.351841374 Eh
Zero-point correction 0.224480 Eh
Thermal correction to Energy 0.237301 Eh
Thermal correction to Enthalpy 0.238245 Eh
Thermal correction to Gibbs Free Energy 0.185496 Eh
Sum of electronic and zero-point Energies -649.127362 Eh
Sum of electronic and thermal Energies -649.114540 Eh
Sum of electronic and thermal Enthalpies -649.113596 Eh
Sum of electronic and thermal Free Energies -649.166345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.3652 -0.0001 2.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9236 -73.3672 -101.6850 -0.0025 -1.9428 0.0008

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