GENERAL INFO

Title: 000052047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 Cl 1 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: -1282.02280014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1049 0.5959 2.2266 2.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2989 -118.3701 -136.0859 4.3890 10.9351 -2.0001

JOB |

Energies

Energy Value Units
SCF Done: -1282.02279903 Eh
Zero-point correction 0.246602 Eh
Thermal correction to Energy 0.262656 Eh
Thermal correction to Enthalpy 0.263600 Eh
Thermal correction to Gibbs Free Energy 0.202722 Eh
Sum of electronic and zero-point Energies -1281.776197 Eh
Sum of electronic and thermal Energies -1281.760143 Eh
Sum of electronic and thermal Enthalpies -1281.759199 Eh
Sum of electronic and thermal Free Energies -1281.820077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1919 0.8721 -2.1276 2.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5577 -119.5904 -136.1357 -5.0494 8.5295 4.8523

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