GENERAL INFO

Title: 000249394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13Cl2N
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: -1743.52307251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7968 0.1091 0.8129 2.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1124 -148.7856 -136.6248 1.1825 -8.5610 -7.9874

JOB |

Energies

Energy Value Units
SCF Done: -1743.52303377 Eh
Zero-point correction 0.265600 Eh
Thermal correction to Energy 0.284312 Eh
Thermal correction to Enthalpy 0.285256 Eh
Thermal correction to Gibbs Free Energy 0.216300 Eh
Sum of electronic and zero-point Energies -1743.257434 Eh
Sum of electronic and thermal Energies -1743.238722 Eh
Sum of electronic and thermal Enthalpies -1743.237777 Eh
Sum of electronic and thermal Free Energies -1743.306733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7404 -0.9499 -0.2875 2.9146

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4995 -132.5700 -151.4577 -8.4241 -1.0353 -4.7152

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