GENERAL INFO

Title: 000256446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13N
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: -785.501805989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7264 -1.3977 -1.8871 2.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1293 -100.9094 -122.0038 -6.0617 -10.6589 4.9282

JOB |

Energies

Energy Value Units
SCF Done: -785.501822200 Eh
Zero-point correction 0.257717 Eh
Thermal correction to Energy 0.272385 Eh
Thermal correction to Enthalpy 0.273329 Eh
Thermal correction to Gibbs Free Energy 0.215172 Eh
Sum of electronic and zero-point Energies -785.244105 Eh
Sum of electronic and thermal Energies -785.229437 Eh
Sum of electronic and thermal Enthalpies -785.228493 Eh
Sum of electronic and thermal Free Energies -785.286651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5238 -1.7058 -1.6910 2.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1938 -101.3212 -123.4280 -7.5793 -9.3969 0.8002

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