GENERAL INFO

Title: 000212183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16Cl2N2O2
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: -1836.08236203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0531 -3.4641 -1.0658 3.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0552 -152.1541 -151.4612 6.0067 13.4374 0.9161

JOB |

Energies

Energy Value Units
SCF Done: -1836.08226799 Eh
Zero-point correction 0.291466 Eh
Thermal correction to Energy 0.314182 Eh
Thermal correction to Enthalpy 0.315126 Eh
Thermal correction to Gibbs Free Energy 0.235493 Eh
Sum of electronic and zero-point Energies -1835.790802 Eh
Sum of electronic and thermal Energies -1835.768086 Eh
Sum of electronic and thermal Enthalpies -1835.767142 Eh
Sum of electronic and thermal Free Energies -1835.846775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1025 3.6214 -0.1150 3.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8898 -152.0522 -151.7648 10.8057 -11.7953 -0.9466

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