GENERAL INFO

Title: 000137191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1
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: -671.347399410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5324 1.2747 1.4969 2.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7058 -92.9127 -98.7222 -4.2802 1.5587 0.4765

JOB |

Energies

Energy Value Units
SCF Done: -671.347400868 Eh
Zero-point correction 0.240271 Eh
Thermal correction to Energy 0.253286 Eh
Thermal correction to Enthalpy 0.254230 Eh
Thermal correction to Gibbs Free Energy 0.198231 Eh
Sum of electronic and zero-point Energies -671.107129 Eh
Sum of electronic and thermal Energies -671.094115 Eh
Sum of electronic and thermal Enthalpies -671.093170 Eh
Sum of electronic and thermal Free Energies -671.149170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4049 1.8525 0.7437 2.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2853 -94.1328 -97.8852 -2.4725 3.4723 -1.8235

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