GENERAL INFO

Title: 000278376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClN
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: -1091.47080990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3747 0.0771 -0.0001 0.3825

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1756 -107.5349 -102.2702 -5.1682 0.0037 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1091.47077691 Eh
Zero-point correction 0.202123 Eh
Thermal correction to Energy 0.214388 Eh
Thermal correction to Enthalpy 0.215333 Eh
Thermal correction to Gibbs Free Energy 0.162671 Eh
Sum of electronic and zero-point Energies -1091.268654 Eh
Sum of electronic and thermal Energies -1091.256389 Eh
Sum of electronic and thermal Enthalpies -1091.255444 Eh
Sum of electronic and thermal Free Energies -1091.308106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3680 -0.1050 -0.0001 0.3827

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2004 -106.5878 -102.2701 -6.9186 0.0006 0.0036

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