GENERAL INFO

Title: 000189972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -937.776317476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0150 1.2851 0.0000 1.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2665 -117.2750 -146.6536 5.0501 -0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -937.776357973 Eh
Zero-point correction 0.283592 Eh
Thermal correction to Energy 0.299391 Eh
Thermal correction to Enthalpy 0.300335 Eh
Thermal correction to Gibbs Free Energy 0.240909 Eh
Sum of electronic and zero-point Energies -937.492766 Eh
Sum of electronic and thermal Energies -937.476967 Eh
Sum of electronic and thermal Enthalpies -937.476023 Eh
Sum of electronic and thermal Free Energies -937.535449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0322 -1.2715 0.0000 1.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3846 -117.1688 -146.6544 -5.1314 0.0002 0.0004

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