GENERAL INFO

Title: 000259768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11ClN2O
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: -1336.04932497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4580 1.5927 -0.0009 2.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1633 -134.9862 -139.6406 8.9568 -0.0022 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1336.04935155 Eh
Zero-point correction 0.239683 Eh
Thermal correction to Energy 0.256565 Eh
Thermal correction to Enthalpy 0.257509 Eh
Thermal correction to Gibbs Free Energy 0.192703 Eh
Sum of electronic and zero-point Energies -1335.809668 Eh
Sum of electronic and thermal Energies -1335.792787 Eh
Sum of electronic and thermal Enthalpies -1335.791843 Eh
Sum of electronic and thermal Free Energies -1335.856649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3532 1.6830 0.0005 2.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4345 -134.3492 -139.6411 -11.5990 -0.0009 -0.0037

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