GENERAL INFO

Title: 000146052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78899
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: -1054.60794112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4091 -0.4779 0.0031 6.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2320 -85.3224 -109.8920 0.0461 0.0308 0.1946

JOB |

Energies

Energy Value Units
SCF Done: -1054.60794720 Eh
Zero-point correction 0.217827 Eh
Thermal correction to Energy 0.232118 Eh
Thermal correction to Enthalpy 0.233063 Eh
Thermal correction to Gibbs Free Energy 0.174960 Eh
Sum of electronic and zero-point Energies -1054.390120 Eh
Sum of electronic and thermal Energies -1054.375829 Eh
Sum of electronic and thermal Enthalpies -1054.374885 Eh
Sum of electronic and thermal Free Energies -1054.432988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4148 0.3926 0.0002 6.4268

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5006 -85.3085 -109.8934 0.2024 -0.0015 0.0000

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