GENERAL INFO

Title: 000032806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 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: -1076.65195674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -2.9198 -1.3458 3.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7323 -103.3431 -112.0835 0.0019 -0.0007 -8.0684

JOB |

Energies

Energy Value Units
SCF Done: -1076.65195410 Eh
Zero-point correction 0.237422 Eh
Thermal correction to Energy 0.250667 Eh
Thermal correction to Enthalpy 0.251611 Eh
Thermal correction to Gibbs Free Energy 0.196883 Eh
Sum of electronic and zero-point Energies -1076.414532 Eh
Sum of electronic and thermal Energies -1076.401287 Eh
Sum of electronic and thermal Enthalpies -1076.400343 Eh
Sum of electronic and thermal Free Energies -1076.455071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -2.9650 1.2432 3.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7329 -102.1649 -111.3900 0.0009 -0.0028 7.8404

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