GENERAL INFO

Title: 000202897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121040
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: -1414.80053225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5834 -2.1289 1.4995 3.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3959 -145.7123 -142.9985 2.3633 0.8488 -11.5593

JOB |

Energies

Energy Value Units
SCF Done: -1414.80051053 Eh
Zero-point correction 0.309233 Eh
Thermal correction to Energy 0.330119 Eh
Thermal correction to Enthalpy 0.331063 Eh
Thermal correction to Gibbs Free Energy 0.255829 Eh
Sum of electronic and zero-point Energies -1414.491277 Eh
Sum of electronic and thermal Energies -1414.470392 Eh
Sum of electronic and thermal Enthalpies -1414.469447 Eh
Sum of electronic and thermal Free Energies -1414.544681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7892 -2.3193 0.5443 3.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1168 -137.2477 -150.5979 1.7389 0.6561 -10.1359

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