GENERAL INFO

Title: 000151892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1054.60813089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9556 1.0748 -0.2576 6.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9358 -88.9755 -109.6998 -12.5521 1.1503 -2.1033

JOB |

Energies

Energy Value Units
SCF Done: -1054.60819641 Eh
Zero-point correction 0.217903 Eh
Thermal correction to Energy 0.232135 Eh
Thermal correction to Enthalpy 0.233079 Eh
Thermal correction to Gibbs Free Energy 0.175390 Eh
Sum of electronic and zero-point Energies -1054.390293 Eh
Sum of electronic and thermal Energies -1054.376061 Eh
Sum of electronic and thermal Enthalpies -1054.375117 Eh
Sum of electronic and thermal Free Energies -1054.432806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0076 0.7766 0.0016 6.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8318 -87.1384 -109.9053 11.9917 0.0682 -0.0684

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