GENERAL INFO

Title: 000042014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27035
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: -709.384356866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2730 1.4400 -0.0016 2.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2469 -105.7558 -94.8428 5.9982 0.0049 0.0248

JOB |

Energies

Energy Value Units
SCF Done: -709.384356946 Eh
Zero-point correction 0.244926 Eh
Thermal correction to Energy 0.257278 Eh
Thermal correction to Enthalpy 0.258222 Eh
Thermal correction to Gibbs Free Energy 0.205195 Eh
Sum of electronic and zero-point Energies -709.139431 Eh
Sum of electronic and thermal Energies -709.127079 Eh
Sum of electronic and thermal Enthalpies -709.126135 Eh
Sum of electronic and thermal Free Energies -709.179162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2702 -1.4444 0.0008 2.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2477 -105.8096 -94.8427 -6.0075 -0.0074 0.0200

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