GENERAL INFO

Title: 000112828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 2 N 2 O 1
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: -1681.23799101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1179 -2.7683 1.8456 3.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8824 -141.4980 -128.6218 3.3326 -6.2768 2.2947

JOB |

Energies

Energy Value Units
SCF Done: -1681.23799644 Eh
Zero-point correction 0.212886 Eh
Thermal correction to Energy 0.229403 Eh
Thermal correction to Enthalpy 0.230348 Eh
Thermal correction to Gibbs Free Energy 0.166930 Eh
Sum of electronic and zero-point Energies -1681.025111 Eh
Sum of electronic and thermal Energies -1681.008593 Eh
Sum of electronic and thermal Enthalpies -1681.007649 Eh
Sum of electronic and thermal Free Energies -1681.071067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2086 0.2470 -1.4004 3.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6669 -113.9415 -127.7118 -4.5980 -1.5294 5.3818

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