GENERAL INFO

Title: 000018069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 2 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: -1549.89639070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2585 0.0194 1.7361 2.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8852 -114.1930 -112.9572 -20.0245 -0.2357 -1.5290

JOB |

Energies

Energy Value Units
SCF Done: -1549.89630086 Eh
Zero-point correction 0.184929 Eh
Thermal correction to Energy 0.199728 Eh
Thermal correction to Enthalpy 0.200672 Eh
Thermal correction to Gibbs Free Energy 0.140749 Eh
Sum of electronic and zero-point Energies -1549.711372 Eh
Sum of electronic and thermal Energies -1549.696573 Eh
Sum of electronic and thermal Enthalpies -1549.695629 Eh
Sum of electronic and thermal Free Energies -1549.755551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3437 0.0962 -1.6685 2.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8222 -105.9357 -113.0654 22.9234 -1.5847 2.1698

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