GENERAL INFO

Title: 000062779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -1414.79317549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5641 -1.0417 -0.0508 1.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6903 -125.3795 -147.4006 9.5353 -11.3355 10.5713

JOB |

Energies

Energy Value Units
SCF Done: -1414.79321624 Eh
Zero-point correction 0.311577 Eh
Thermal correction to Energy 0.331250 Eh
Thermal correction to Enthalpy 0.332194 Eh
Thermal correction to Gibbs Free Energy 0.262974 Eh
Sum of electronic and zero-point Energies -1414.481639 Eh
Sum of electronic and thermal Energies -1414.461966 Eh
Sum of electronic and thermal Enthalpies -1414.461022 Eh
Sum of electronic and thermal Free Energies -1414.530242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5053 1.0460 -0.2382 1.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1984 -128.0293 -141.6973 13.3419 9.4602 -10.3327

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