GENERAL INFO

Title: 000148844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -688.602608030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.5582 -0.0035 4.5582

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5682 -87.3878 -106.4444 0.0002 -0.1489 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -688.602608139 Eh
Zero-point correction 0.249477 Eh
Thermal correction to Energy 0.264222 Eh
Thermal correction to Enthalpy 0.265166 Eh
Thermal correction to Gibbs Free Energy 0.208332 Eh
Sum of electronic and zero-point Energies -688.353131 Eh
Sum of electronic and thermal Energies -688.338387 Eh
Sum of electronic and thermal Enthalpies -688.337442 Eh
Sum of electronic and thermal Free Energies -688.394277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.5582 0.0036 4.5582

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5674 -88.2182 -106.4452 -0.0002 -0.0005 0.0049

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