GENERAL INFO

Title: 000022630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1320.26290014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4918 0.0549 1.5225 2.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7923 -133.0841 -128.3998 1.7414 7.6856 3.9013

JOB |

Energies

Energy Value Units
SCF Done: -1320.26295068 Eh
Zero-point correction 0.264968 Eh
Thermal correction to Energy 0.283574 Eh
Thermal correction to Enthalpy 0.284518 Eh
Thermal correction to Gibbs Free Energy 0.217225 Eh
Sum of electronic and zero-point Energies -1319.997982 Eh
Sum of electronic and thermal Energies -1319.979377 Eh
Sum of electronic and thermal Enthalpies -1319.978432 Eh
Sum of electronic and thermal Free Energies -1320.045726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4698 -0.3020 -1.5291 2.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6593 -134.1340 -127.2685 0.3057 8.5374 -2.8366

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