GENERAL INFO

Title: 000187798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -1284.17964085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4288 -0.3356 0.1015 2.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0549 -116.4480 -140.9453 0.7338 -0.6116 2.1125

JOB |

Energies

Energy Value Units
SCF Done: -1284.17965914 Eh
Zero-point correction 0.278104 Eh
Thermal correction to Energy 0.294907 Eh
Thermal correction to Enthalpy 0.295851 Eh
Thermal correction to Gibbs Free Energy 0.232310 Eh
Sum of electronic and zero-point Energies -1283.901555 Eh
Sum of electronic and thermal Energies -1283.884752 Eh
Sum of electronic and thermal Enthalpies -1283.883808 Eh
Sum of electronic and thermal Free Energies -1283.947349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4213 0.3807 -0.1173 2.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8739 -116.4239 -141.0278 -1.0440 0.5375 1.6157

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