GENERAL INFO

Title: 000278815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2
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: -688.597666546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2818 3.1199 -0.0415 3.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7312 -88.5633 -106.4769 1.5650 -0.0336 -0.1773

JOB |

Energies

Energy Value Units
SCF Done: -688.597666732 Eh
Zero-point correction 0.250059 Eh
Thermal correction to Energy 0.264323 Eh
Thermal correction to Enthalpy 0.265268 Eh
Thermal correction to Gibbs Free Energy 0.208471 Eh
Sum of electronic and zero-point Energies -688.347607 Eh
Sum of electronic and thermal Energies -688.333343 Eh
Sum of electronic and thermal Enthalpies -688.332399 Eh
Sum of electronic and thermal Free Energies -688.389195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2780 -3.1205 0.0034 3.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7854 -88.7403 -106.4784 -1.8873 0.0037 0.0039

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