GENERAL INFO

Title: 000179081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 2 N 3 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: -1660.39202228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9581 -3.8982 -1.1998 4.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7202 -131.6882 -124.1527 5.8035 -6.4213 3.3821

JOB |

Energies

Energy Value Units
SCF Done: -1660.39205323 Eh
Zero-point correction 0.216415 Eh
Thermal correction to Energy 0.232969 Eh
Thermal correction to Enthalpy 0.233914 Eh
Thermal correction to Gibbs Free Energy 0.169619 Eh
Sum of electronic and zero-point Energies -1660.175638 Eh
Sum of electronic and thermal Energies -1660.159084 Eh
Sum of electronic and thermal Enthalpies -1660.158140 Eh
Sum of electronic and thermal Free Energies -1660.222434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1034 3.6873 1.6550 4.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3956 -123.4405 -127.8898 0.3520 11.8301 -4.4823

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