GENERAL INFO

Title: 000133677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 Cl 2 N 1 O 3
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: -1932.13521475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5529 -3.1679 -0.1216 5.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2362 -159.6696 -157.7041 -2.1295 8.7262 2.5252

JOB |

Energies

Energy Value Units
SCF Done: -1932.13511498 Eh
Zero-point correction 0.294834 Eh
Thermal correction to Energy 0.317400 Eh
Thermal correction to Enthalpy 0.318344 Eh
Thermal correction to Gibbs Free Energy 0.239178 Eh
Sum of electronic and zero-point Energies -1931.840281 Eh
Sum of electronic and thermal Energies -1931.817715 Eh
Sum of electronic and thermal Enthalpies -1931.816771 Eh
Sum of electronic and thermal Free Energies -1931.895937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3265 3.4510 -0.3817 5.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3088 -159.8546 -156.1796 -5.0699 -7.5883 -1.7418

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