GENERAL INFO

Title: 000213433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22ClNO2
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: -1401.11005808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9256 -3.0855 0.7449 3.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7655 -151.3614 -139.3502 4.6639 -3.4261 -5.7237

JOB |

Energies

Energy Value Units
SCF Done: -1401.10999009 Eh
Zero-point correction 0.367656 Eh
Thermal correction to Energy 0.389033 Eh
Thermal correction to Enthalpy 0.389977 Eh
Thermal correction to Gibbs Free Energy 0.313808 Eh
Sum of electronic and zero-point Energies -1400.742334 Eh
Sum of electronic and thermal Energies -1400.720958 Eh
Sum of electronic and thermal Enthalpies -1400.720013 Eh
Sum of electronic and thermal Free Energies -1400.796182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0453 2.0508 -0.5563 3.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7217 -143.1500 -139.8110 -8.2972 0.4041 -7.3234

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