GENERAL INFO

Title: 000181788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 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: -1074.26847392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0896 -1.8515 0.0001 2.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8382 -96.0247 -111.2808 1.5442 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1074.26846197 Eh
Zero-point correction 0.193740 Eh
Thermal correction to Energy 0.205561 Eh
Thermal correction to Enthalpy 0.206506 Eh
Thermal correction to Gibbs Free Energy 0.155667 Eh
Sum of electronic and zero-point Energies -1074.074722 Eh
Sum of electronic and thermal Energies -1074.062901 Eh
Sum of electronic and thermal Enthalpies -1074.061956 Eh
Sum of electronic and thermal Free Energies -1074.112795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2120 -1.7733 0.0001 2.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9871 -94.7130 -111.2806 1.7779 0.0002 -0.0006

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