GENERAL INFO

Title: 000044192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -1220.84249421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3952 -1.5321 -0.2852 2.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0232 -132.2709 -108.0948 -3.2950 -3.3564 0.0544

JOB |

Energies

Energy Value Units
SCF Done: -1220.84251119 Eh
Zero-point correction 0.211492 Eh
Thermal correction to Energy 0.228244 Eh
Thermal correction to Enthalpy 0.229188 Eh
Thermal correction to Gibbs Free Energy 0.166187 Eh
Sum of electronic and zero-point Energies -1220.631019 Eh
Sum of electronic and thermal Energies -1220.614267 Eh
Sum of electronic and thermal Enthalpies -1220.613323 Eh
Sum of electronic and thermal Free Energies -1220.676324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2451 1.6619 0.2542 2.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1515 -132.1450 -108.1992 6.6544 3.0282 0.3588

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