GENERAL INFO

Title: 000249669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12Cl3NO
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: -2278.02894632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6768 -0.1554 -0.8157 3.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3546 -168.9807 -158.6484 -4.8356 -8.6580 1.4753

JOB |

Energies

Energy Value Units
SCF Done: -2278.02894556 Eh
Zero-point correction 0.259523 Eh
Thermal correction to Energy 0.280923 Eh
Thermal correction to Enthalpy 0.281867 Eh
Thermal correction to Gibbs Free Energy 0.206375 Eh
Sum of electronic and zero-point Energies -2277.769423 Eh
Sum of electronic and thermal Energies -2277.748022 Eh
Sum of electronic and thermal Enthalpies -2277.747078 Eh
Sum of electronic and thermal Free Energies -2277.822570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6576 0.7082 0.5750 3.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0285 -163.4918 -163.8417 9.1551 4.1785 5.4309

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