GENERAL INFO

Title: 000063434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 1 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: -1375.57481851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3280 3.1088 -1.4586 4.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1168 -144.3982 -126.1499 -1.4414 -9.9406 0.6116

JOB |

Energies

Energy Value Units
SCF Done: -1375.57475434 Eh
Zero-point correction 0.279262 Eh
Thermal correction to Energy 0.299835 Eh
Thermal correction to Enthalpy 0.300779 Eh
Thermal correction to Gibbs Free Energy 0.228309 Eh
Sum of electronic and zero-point Energies -1375.295492 Eh
Sum of electronic and thermal Energies -1375.274920 Eh
Sum of electronic and thermal Enthalpies -1375.273975 Eh
Sum of electronic and thermal Free Energies -1375.346446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5302 2.7608 -1.7857 4.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1932 -142.5672 -126.6409 -4.3493 -9.5272 2.9780

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