GENERAL INFO

Title: 000270908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9ClN2
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: -1107.45130677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2690 1.2398 0.4490 2.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5186 -107.7651 -115.7091 -6.1841 -10.6400 -1.7156

JOB |

Energies

Energy Value Units
SCF Done: -1107.45128686 Eh
Zero-point correction 0.188141 Eh
Thermal correction to Energy 0.202434 Eh
Thermal correction to Enthalpy 0.203378 Eh
Thermal correction to Gibbs Free Energy 0.144925 Eh
Sum of electronic and zero-point Energies -1107.263146 Eh
Sum of electronic and thermal Energies -1107.248853 Eh
Sum of electronic and thermal Enthalpies -1107.247909 Eh
Sum of electronic and thermal Free Energies -1107.306362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3268 -0.0738 -1.2114 2.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2537 -114.2694 -109.9750 -7.3090 -7.7507 -4.4519

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