GENERAL INFO

Title: 000021566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 2
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: -1537.18554766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0131 3.2970 0.0029 3.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3845 -122.5847 -115.7019 -0.0743 5.3134 -0.0300

JOB |

Energies

Energy Value Units
SCF Done: -1537.18559982 Eh
Zero-point correction 0.245745 Eh
Thermal correction to Energy 0.263549 Eh
Thermal correction to Enthalpy 0.264493 Eh
Thermal correction to Gibbs Free Energy 0.196575 Eh
Sum of electronic and zero-point Energies -1536.939855 Eh
Sum of electronic and thermal Energies -1536.922051 Eh
Sum of electronic and thermal Enthalpies -1536.921107 Eh
Sum of electronic and thermal Free Energies -1536.989024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -3.2967 -0.0008 3.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6341 -119.5401 -116.4512 -0.0082 -4.2070 -0.0005

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