GENERAL INFO

Title: 000086910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Cl 1 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: -1209.21728036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7729 -0.2862 1.5858 3.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8800 -113.9240 -121.5022 -0.1526 13.6051 -4.3545

JOB |

Energies

Energy Value Units
SCF Done: -1209.21730599 Eh
Zero-point correction 0.287093 Eh
Thermal correction to Energy 0.304104 Eh
Thermal correction to Enthalpy 0.305048 Eh
Thermal correction to Gibbs Free Energy 0.239084 Eh
Sum of electronic and zero-point Energies -1208.930213 Eh
Sum of electronic and thermal Energies -1208.913202 Eh
Sum of electronic and thermal Enthalpies -1208.912258 Eh
Sum of electronic and thermal Free Energies -1208.978222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8033 0.3203 1.5245 3.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0897 -114.7888 -119.5979 -0.1823 -12.4310 4.0791

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