GENERAL INFO

Title: 000170465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 17 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: -1611.70751762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7029 0.8735 0.1658 1.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7161 -156.8732 -197.5753 6.0506 0.5546 -1.2986

JOB |

Energies

Energy Value Units
SCF Done: -1611.70750744 Eh
Zero-point correction 0.359668 Eh
Thermal correction to Energy 0.384648 Eh
Thermal correction to Enthalpy 0.385592 Eh
Thermal correction to Gibbs Free Energy 0.299371 Eh
Sum of electronic and zero-point Energies -1611.347840 Eh
Sum of electronic and thermal Energies -1611.322860 Eh
Sum of electronic and thermal Enthalpies -1611.321916 Eh
Sum of electronic and thermal Free Energies -1611.408136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7136 -0.8536 0.1589 1.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3936 -156.4855 -197.5491 5.9024 -0.5132 1.5148

Report data Creative Commons License
This HTML file Creative Commons License