GENERAL INFO

Title: 000076287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 2 N 2 O 2
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: -1756.33930150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0581 -2.6073 3.1023 7.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4512 -154.3584 -132.6126 -8.0189 8.9016 5.5710

JOB |

Energies

Energy Value Units
SCF Done: -1756.33930024 Eh
Zero-point correction 0.214854 Eh
Thermal correction to Energy 0.232841 Eh
Thermal correction to Enthalpy 0.233785 Eh
Thermal correction to Gibbs Free Energy 0.167947 Eh
Sum of electronic and zero-point Energies -1756.124446 Eh
Sum of electronic and thermal Energies -1756.106459 Eh
Sum of electronic and thermal Enthalpies -1756.105515 Eh
Sum of electronic and thermal Free Energies -1756.171354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6380 -6.1025 -2.9863 7.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4441 -151.8260 -131.7465 -15.1119 3.5596 -6.0473

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