GENERAL INFO

Title: 000138788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71805
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: -709.408122425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9779 1.2587 -0.0003 3.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4111 -85.8496 -113.2916 3.0091 -0.0015 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -709.408124286 Eh
Zero-point correction 0.247055 Eh
Thermal correction to Energy 0.260408 Eh
Thermal correction to Enthalpy 0.261352 Eh
Thermal correction to Gibbs Free Energy 0.207075 Eh
Sum of electronic and zero-point Energies -709.161069 Eh
Sum of electronic and thermal Energies -709.147716 Eh
Sum of electronic and thermal Enthalpies -709.146772 Eh
Sum of electronic and thermal Free Energies -709.201049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9826 1.2476 0.0003 3.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6191 -85.9730 -113.2917 -2.8752 -0.0001 0.0039

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