GENERAL INFO

Title: 000044271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 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: -862.808601339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8118 3.2946 -0.0075 5.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8244 -113.6729 -134.4837 -17.3777 0.0498 0.0300

JOB |

Energies

Energy Value Units
SCF Done: -862.808588747 Eh
Zero-point correction 0.291613 Eh
Thermal correction to Energy 0.307177 Eh
Thermal correction to Enthalpy 0.308121 Eh
Thermal correction to Gibbs Free Energy 0.248145 Eh
Sum of electronic and zero-point Energies -862.516976 Eh
Sum of electronic and thermal Energies -862.501411 Eh
Sum of electronic and thermal Enthalpies -862.500467 Eh
Sum of electronic and thermal Free Energies -862.560444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8536 3.2457 0.0075 5.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3905 -113.3789 -134.4836 17.2674 0.0487 -0.0282

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