GENERAL INFO

Title: 000008806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 2 N 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: -1512.76260808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0272 1.1063 2.4489 2.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6758 -125.1275 -106.4714 -2.1864 -5.7541 -7.6184

JOB |

Energies

Energy Value Units
SCF Done: -1512.76257348 Eh
Zero-point correction 0.184783 Eh
Thermal correction to Energy 0.198840 Eh
Thermal correction to Enthalpy 0.199784 Eh
Thermal correction to Gibbs Free Energy 0.141551 Eh
Sum of electronic and zero-point Energies -1512.577790 Eh
Sum of electronic and thermal Energies -1512.563733 Eh
Sum of electronic and thermal Enthalpies -1512.562789 Eh
Sum of electronic and thermal Free Energies -1512.621022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0888 -1.5736 2.1767 2.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4145 -128.5839 -104.0165 -3.1556 5.2160 4.1201

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