GENERAL INFO

Title: 000147976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 Cl 1 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: -1323.35337552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3585 0.8213 2.1063 3.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6759 -131.1397 -131.5941 0.8574 13.6170 9.6568

JOB |

Energies

Energy Value Units
SCF Done: -1323.35329351 Eh
Zero-point correction 0.303922 Eh
Thermal correction to Energy 0.322057 Eh
Thermal correction to Enthalpy 0.323001 Eh
Thermal correction to Gibbs Free Energy 0.255233 Eh
Sum of electronic and zero-point Energies -1323.049371 Eh
Sum of electronic and thermal Energies -1323.031236 Eh
Sum of electronic and thermal Enthalpies -1323.030292 Eh
Sum of electronic and thermal Free Energies -1323.098061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4145 -1.3189 1.7618 3.2670

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2903 -123.1363 -139.8353 3.1093 -11.2822 -7.6569

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