GENERAL INFO

Title: 000038984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 1 N 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: -1188.39333630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3192 -0.3138 1.1980 4.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3457 -110.5268 -126.5042 -8.3706 -5.8129 4.1185

JOB |

Energies

Energy Value Units
SCF Done: -1188.39333230 Eh
Zero-point correction 0.290929 Eh
Thermal correction to Energy 0.308449 Eh
Thermal correction to Enthalpy 0.309393 Eh
Thermal correction to Gibbs Free Energy 0.243453 Eh
Sum of electronic and zero-point Energies -1188.102403 Eh
Sum of electronic and thermal Energies -1188.084883 Eh
Sum of electronic and thermal Enthalpies -1188.083939 Eh
Sum of electronic and thermal Free Energies -1188.149880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3653 -0.1353 1.0559 4.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8690 -108.9466 -126.8792 -6.4731 5.4258 -4.1930

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