GENERAL INFO

Title: 000107165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -1283.15061189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5163 3.4110 -0.3857 4.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0196 -133.4820 -123.8237 7.5890 -2.6807 7.9458

JOB |

Energies

Energy Value Units
SCF Done: -1283.15058963 Eh
Zero-point correction 0.266997 Eh
Thermal correction to Energy 0.284707 Eh
Thermal correction to Enthalpy 0.285651 Eh
Thermal correction to Gibbs Free Energy 0.218726 Eh
Sum of electronic and zero-point Energies -1282.883593 Eh
Sum of electronic and thermal Energies -1282.865882 Eh
Sum of electronic and thermal Enthalpies -1282.864938 Eh
Sum of electronic and thermal Free Energies -1282.931864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5349 -3.3998 0.3609 4.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3471 -135.2080 -122.1621 -9.6763 0.5118 5.9886

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