GENERAL INFO

Title: 000257621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16ClN
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: -1171.13524930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5324 -2.7931 2.4651 4.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3461 -122.7498 -123.9289 -8.5637 1.5566 -0.8845

JOB |

Energies

Energy Value Units
SCF Done: -1171.13522964 Eh
Zero-point correction 0.278603 Eh
Thermal correction to Energy 0.296197 Eh
Thermal correction to Enthalpy 0.297141 Eh
Thermal correction to Gibbs Free Energy 0.232112 Eh
Sum of electronic and zero-point Energies -1170.856626 Eh
Sum of electronic and thermal Energies -1170.839033 Eh
Sum of electronic and thermal Enthalpies -1170.838089 Eh
Sum of electronic and thermal Free Energies -1170.903118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2381 2.0025 -2.6856 4.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5955 -114.1705 -124.6226 8.7368 0.0986 -0.5924

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