GENERAL INFO

Title: 000154454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 1 N 1 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: -1319.06810807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3968 -2.4605 -0.5095 4.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4995 -123.6021 -126.1621 -11.5263 -17.1576 -1.9607

JOB |

Energies

Energy Value Units
SCF Done: -1319.06810665 Eh
Zero-point correction 0.243547 Eh
Thermal correction to Energy 0.261022 Eh
Thermal correction to Enthalpy 0.261966 Eh
Thermal correction to Gibbs Free Energy 0.193568 Eh
Sum of electronic and zero-point Energies -1318.824560 Eh
Sum of electronic and thermal Energies -1318.807085 Eh
Sum of electronic and thermal Enthalpies -1318.806141 Eh
Sum of electronic and thermal Free Energies -1318.874538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3589 2.5420 -0.3318 4.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4137 -124.8543 -124.0148 18.1073 11.7744 -1.8811

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