GENERAL INFO

Title: 000156262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95688
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: -1074.29088192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3531 1.7617 0.0000 2.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6803 -94.9282 -111.1951 -6.1227 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1074.29076488 Eh
Zero-point correction 0.194653 Eh
Thermal correction to Energy 0.206176 Eh
Thermal correction to Enthalpy 0.207120 Eh
Thermal correction to Gibbs Free Energy 0.157152 Eh
Sum of electronic and zero-point Energies -1074.096112 Eh
Sum of electronic and thermal Energies -1074.084589 Eh
Sum of electronic and thermal Enthalpies -1074.083645 Eh
Sum of electronic and thermal Free Energies -1074.133613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9882 0.9911 0.0000 2.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1763 -88.9949 -111.1930 -4.8570 0.0001 0.0001

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