GENERAL INFO

Title: 000063758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40433
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: -1375.58412202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1490 2.8861 -1.5439 5.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3000 -142.3635 -126.0285 -6.7175 -10.2040 1.5692

JOB |

Energies

Energy Value Units
SCF Done: -1375.58410693 Eh
Zero-point correction 0.279438 Eh
Thermal correction to Energy 0.299985 Eh
Thermal correction to Enthalpy 0.300929 Eh
Thermal correction to Gibbs Free Energy 0.228400 Eh
Sum of electronic and zero-point Energies -1375.304669 Eh
Sum of electronic and thermal Energies -1375.284122 Eh
Sum of electronic and thermal Enthalpies -1375.283178 Eh
Sum of electronic and thermal Free Energies -1375.355707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3249 2.3852 -1.8788 5.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3183 -140.0473 -126.8890 -8.1507 -9.3542 3.9743

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