GENERAL INFO

Title: 000009567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 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: -1221.92388305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8588 1.5409 1.5040 2.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1470 -121.9049 -114.9059 4.4668 3.2993 0.0823

JOB |

Energies

Energy Value Units
SCF Done: -1221.92385823 Eh
Zero-point correction 0.222086 Eh
Thermal correction to Energy 0.237656 Eh
Thermal correction to Enthalpy 0.238600 Eh
Thermal correction to Gibbs Free Energy 0.178191 Eh
Sum of electronic and zero-point Energies -1221.701772 Eh
Sum of electronic and thermal Energies -1221.686202 Eh
Sum of electronic and thermal Enthalpies -1221.685258 Eh
Sum of electronic and thermal Free Energies -1221.745667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8128 1.0402 -1.9299 2.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9178 -121.7718 -114.4514 -2.3565 5.3468 1.7457

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