GENERAL INFO

Title: 000094775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 2
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: -1458.68591951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 1.7396 0.0027 1.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8013 -101.2200 -105.3304 0.0277 3.1209 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -1458.68595514 Eh
Zero-point correction 0.191645 Eh
Thermal correction to Energy 0.205484 Eh
Thermal correction to Enthalpy 0.206428 Eh
Thermal correction to Gibbs Free Energy 0.149234 Eh
Sum of electronic and zero-point Energies -1458.494310 Eh
Sum of electronic and thermal Energies -1458.480471 Eh
Sum of electronic and thermal Enthalpies -1458.479527 Eh
Sum of electronic and thermal Free Energies -1458.536721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 1.7401 0.0018 1.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8935 -100.3779 -106.2394 0.0032 5.0696 0.0083

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