GENERAL INFO

Title: 000066692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -709.385188193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 2.8578 0.0001 2.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5785 -115.8228 -94.7454 -0.0039 0.0044 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -709.385188193 Eh
Zero-point correction 0.245071 Eh
Thermal correction to Energy 0.257420 Eh
Thermal correction to Enthalpy 0.258365 Eh
Thermal correction to Gibbs Free Energy 0.205378 Eh
Sum of electronic and zero-point Energies -709.140117 Eh
Sum of electronic and thermal Energies -709.127768 Eh
Sum of electronic and thermal Enthalpies -709.126824 Eh
Sum of electronic and thermal Free Energies -709.179810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.8578 0.0001 2.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5785 -115.9313 -94.7454 0.0003 -0.0044 0.0011

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