GENERAL INFO

Title: 000096300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -1627.21709929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7998 3.9288 0.0112 4.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3679 -111.1005 -129.9713 19.0016 0.0525 0.0100

JOB |

Energies

Energy Value Units
SCF Done: -1627.21710182 Eh
Zero-point correction 0.220081 Eh
Thermal correction to Energy 0.235245 Eh
Thermal correction to Enthalpy 0.236189 Eh
Thermal correction to Gibbs Free Energy 0.176059 Eh
Sum of electronic and zero-point Energies -1626.997021 Eh
Sum of electronic and thermal Energies -1626.981857 Eh
Sum of electronic and thermal Enthalpies -1626.980913 Eh
Sum of electronic and thermal Free Energies -1627.041042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8182 3.9156 -0.0118 4.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6781 -110.6498 -129.9712 -15.4354 0.0466 -0.0202

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