GENERAL INFO

Title: 000255779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H14ClN
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: -1398.31622625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7861 -1.6499 0.0004 1.8276

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8988 -137.9913 -149.9178 10.5961 0.0030 -0.0113

JOB |

Energies

Energy Value Units
SCF Done: -1398.31625358 Eh
Zero-point correction 0.293633 Eh
Thermal correction to Energy 0.311587 Eh
Thermal correction to Enthalpy 0.312531 Eh
Thermal correction to Gibbs Free Energy 0.246484 Eh
Sum of electronic and zero-point Energies -1398.022620 Eh
Sum of electronic and thermal Energies -1398.004667 Eh
Sum of electronic and thermal Enthalpies -1398.003723 Eh
Sum of electronic and thermal Free Energies -1398.069769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7216 -1.6790 -0.0004 1.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0848 -137.3557 -149.9176 -10.6636 0.0033 0.0110

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