GENERAL INFO

Title: 000039562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 2 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: -1756.42946258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2259 0.4153 1.2613 1.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8917 -125.3344 -131.6151 2.1072 -0.1401 6.6627

JOB |

Energies

Energy Value Units
SCF Done: -1756.42946786 Eh
Zero-point correction 0.217311 Eh
Thermal correction to Energy 0.235169 Eh
Thermal correction to Enthalpy 0.236114 Eh
Thermal correction to Gibbs Free Energy 0.168438 Eh
Sum of electronic and zero-point Energies -1756.212156 Eh
Sum of electronic and thermal Energies -1756.194298 Eh
Sum of electronic and thermal Enthalpies -1756.193354 Eh
Sum of electronic and thermal Free Energies -1756.261030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3224 1.0831 -0.5873 1.8074

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2597 -122.3014 -134.7802 -0.0059 -1.1243 3.4828

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