GENERAL INFO

Title: 000225500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN2
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: -1108.71417873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1482 2.1596 0.9639 2.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3087 -105.7012 -101.0444 -5.6875 9.2529 3.4130

JOB |

Energies

Energy Value Units
SCF Done: -1108.71418582 Eh
Zero-point correction 0.213945 Eh
Thermal correction to Energy 0.227506 Eh
Thermal correction to Enthalpy 0.228451 Eh
Thermal correction to Gibbs Free Energy 0.170657 Eh
Sum of electronic and zero-point Energies -1108.500241 Eh
Sum of electronic and thermal Energies -1108.486679 Eh
Sum of electronic and thermal Enthalpies -1108.485735 Eh
Sum of electronic and thermal Free Energies -1108.543529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4025 -0.8076 2.1911 2.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0452 -105.0209 -100.6307 -10.3824 -2.4464 1.9993

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