GENERAL INFO

Title: 000114943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -709.810641675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9258 2.3257 -0.2539 3.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8622 -70.6535 -106.6605 -1.8268 -0.1564 -0.6024

JOB |

Energies

Energy Value Units
SCF Done: -709.810645571 Eh
Zero-point correction 0.261860 Eh
Thermal correction to Energy 0.274672 Eh
Thermal correction to Enthalpy 0.275617 Eh
Thermal correction to Gibbs Free Energy 0.222774 Eh
Sum of electronic and zero-point Energies -709.548786 Eh
Sum of electronic and thermal Energies -709.535973 Eh
Sum of electronic and thermal Enthalpies -709.535029 Eh
Sum of electronic and thermal Free Energies -709.587871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0201 2.1657 -0.2572 2.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7574 -70.8315 -106.6589 -1.7045 -0.0373 -0.6420

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