GENERAL INFO

Title: 000052049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 2 N 1 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: -1627.22959778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4764 1.3651 -0.0054 3.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2217 -103.8688 -127.2653 6.9863 -0.0185 -0.0224

JOB |

Energies

Energy Value Units
SCF Done: -1627.22955876 Eh
Zero-point correction 0.218453 Eh
Thermal correction to Energy 0.234556 Eh
Thermal correction to Enthalpy 0.235500 Eh
Thermal correction to Gibbs Free Energy 0.172825 Eh
Sum of electronic and zero-point Energies -1627.011106 Eh
Sum of electronic and thermal Energies -1626.995003 Eh
Sum of electronic and thermal Enthalpies -1626.994059 Eh
Sum of electronic and thermal Free Energies -1627.056733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6386 0.8449 0.0054 3.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4493 -102.8270 -127.2652 1.1111 -0.0147 0.0254

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