GENERAL INFO

Title: 000064100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 1 N 3 O 1
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: -1396.12299900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6715 -5.7343 -0.5472 5.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5556 -146.7424 -146.2104 -0.3772 -8.2636 -10.6943

JOB |

Energies

Energy Value Units
SCF Done: -1396.12296864 Eh
Zero-point correction 0.345649 Eh
Thermal correction to Energy 0.367316 Eh
Thermal correction to Enthalpy 0.368260 Eh
Thermal correction to Gibbs Free Energy 0.289549 Eh
Sum of electronic and zero-point Energies -1395.777320 Eh
Sum of electronic and thermal Energies -1395.755653 Eh
Sum of electronic and thermal Enthalpies -1395.754709 Eh
Sum of electronic and thermal Free Energies -1395.833420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8957 5.3392 -1.2379 5.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9913 -144.3121 -147.2895 -0.8657 6.5344 12.9493

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