GENERAL INFO

Title: 000264390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163077
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: -1228.87340142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1090 0.0003 0.0000 2.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9927 -117.0096 -127.4368 0.0019 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1228.87340143 Eh
Zero-point correction 0.260522 Eh
Thermal correction to Energy 0.275559 Eh
Thermal correction to Enthalpy 0.276503 Eh
Thermal correction to Gibbs Free Energy 0.217750 Eh
Sum of electronic and zero-point Energies -1228.612879 Eh
Sum of electronic and thermal Energies -1228.597843 Eh
Sum of electronic and thermal Enthalpies -1228.596898 Eh
Sum of electronic and thermal Free Energies -1228.655652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1090 0.0000 0.0000 2.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2836 -117.0096 -127.4368 0.0000 0.0000 -0.0002

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