GENERAL INFO

Title: 000132421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1399.93471592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9568 1.4082 -0.5861 2.4810

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6460 -138.0907 -137.9290 10.0318 3.1767 3.7504

JOB |

Energies

Energy Value Units
SCF Done: -1399.93464444 Eh
Zero-point correction 0.345789 Eh
Thermal correction to Energy 0.366353 Eh
Thermal correction to Enthalpy 0.367298 Eh
Thermal correction to Gibbs Free Energy 0.295370 Eh
Sum of electronic and zero-point Energies -1399.588856 Eh
Sum of electronic and thermal Energies -1399.568291 Eh
Sum of electronic and thermal Enthalpies -1399.567347 Eh
Sum of electronic and thermal Free Energies -1399.639275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2135 1.0127 0.4803 2.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5782 -133.9398 -137.7691 -11.0759 2.7266 -4.0639

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