GENERAL INFO

Title: 000036730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23620
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: -1074.29087092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8917 1.2351 0.0000 2.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7546 -89.8245 -111.1952 -5.9158 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1074.29077941 Eh
Zero-point correction 0.194583 Eh
Thermal correction to Energy 0.206119 Eh
Thermal correction to Enthalpy 0.207063 Eh
Thermal correction to Gibbs Free Energy 0.157034 Eh
Sum of electronic and zero-point Energies -1074.096196 Eh
Sum of electronic and thermal Energies -1074.084660 Eh
Sum of electronic and thermal Enthalpies -1074.083716 Eh
Sum of electronic and thermal Free Energies -1074.133745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0485 0.9520 0.0000 2.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9039 -88.1250 -111.1922 -4.1852 0.0000 0.0001

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