GENERAL INFO

Title: 000129953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1361.89845706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8914 -3.9276 -3.2665 5.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4335 -126.7588 -143.5460 -0.4355 13.8011 4.4580

JOB |

Energies

Energy Value Units
SCF Done: -1361.89845242 Eh
Zero-point correction 0.340063 Eh
Thermal correction to Energy 0.360177 Eh
Thermal correction to Enthalpy 0.361122 Eh
Thermal correction to Gibbs Free Energy 0.288023 Eh
Sum of electronic and zero-point Energies -1361.558390 Eh
Sum of electronic and thermal Energies -1361.538275 Eh
Sum of electronic and thermal Enthalpies -1361.537331 Eh
Sum of electronic and thermal Free Energies -1361.610430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3209 -4.1946 -2.7483 5.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1250 -124.5421 -143.6051 -2.2769 12.6083 4.3301

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