GENERAL INFO

Title: 000039759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 Cl 1 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: -1567.02683326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3945 1.9098 2.4309 3.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8241 -144.3865 -177.2046 0.8858 16.2541 6.4196

JOB |

Energies

Energy Value Units
SCF Done: -1567.02676064 Eh
Zero-point correction 0.333615 Eh
Thermal correction to Energy 0.356294 Eh
Thermal correction to Enthalpy 0.357238 Eh
Thermal correction to Gibbs Free Energy 0.279288 Eh
Sum of electronic and zero-point Energies -1566.693145 Eh
Sum of electronic and thermal Energies -1566.670467 Eh
Sum of electronic and thermal Enthalpies -1566.669523 Eh
Sum of electronic and thermal Free Energies -1566.747473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9417 -1.1481 2.3066 3.9105

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4477 -147.5464 -171.2228 -3.7456 -17.6369 -12.5328

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