GENERAL INFO

Title: 000275811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13Cl
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: -1228.86675746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 0.0007 2.1199 2.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9805 -122.0321 -117.0728 -0.0028 0.0019 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1228.86671954 Eh
Zero-point correction 0.261804 Eh
Thermal correction to Energy 0.276674 Eh
Thermal correction to Enthalpy 0.277618 Eh
Thermal correction to Gibbs Free Energy 0.220457 Eh
Sum of electronic and zero-point Energies -1228.604916 Eh
Sum of electronic and thermal Energies -1228.590045 Eh
Sum of electronic and thermal Enthalpies -1228.589101 Eh
Sum of electronic and thermal Free Energies -1228.646263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 0.0005 -2.1200 2.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9821 -122.0309 -116.2871 0.0026 0.0003 -0.0023

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