GENERAL INFO

Title: 000063357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 N 2 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: -1261.18363093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4722 1.3709 -0.2191 3.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1097 -127.1098 -116.7321 8.3165 0.5624 0.9652

JOB |

Energies

Energy Value Units
SCF Done: -1261.18363994 Eh
Zero-point correction 0.249130 Eh
Thermal correction to Energy 0.266428 Eh
Thermal correction to Enthalpy 0.267372 Eh
Thermal correction to Gibbs Free Energy 0.203356 Eh
Sum of electronic and zero-point Energies -1260.934510 Eh
Sum of electronic and thermal Energies -1260.917212 Eh
Sum of electronic and thermal Enthalpies -1260.916268 Eh
Sum of electronic and thermal Free Energies -1260.980284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4668 1.3058 0.5068 3.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8083 -125.8716 -117.9897 -8.5186 -1.6984 -3.6049

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