GENERAL INFO

Title: 000248619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150457
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: -1743.51884333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5961 0.2713 -0.1556 3.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3501 -146.5334 -136.2640 -1.3916 -3.0583 -9.2333

JOB |

Energies

Energy Value Units
SCF Done: -1743.51883366 Eh
Zero-point correction 0.265569 Eh
Thermal correction to Energy 0.284216 Eh
Thermal correction to Enthalpy 0.285160 Eh
Thermal correction to Gibbs Free Energy 0.216356 Eh
Sum of electronic and zero-point Energies -1743.253265 Eh
Sum of electronic and thermal Energies -1743.234618 Eh
Sum of electronic and thermal Enthalpies -1743.233674 Eh
Sum of electronic and thermal Free Energies -1743.302477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6042 -0.1347 0.1362 3.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1688 -131.2350 -151.5145 1.1240 2.7212 -3.2792

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