GENERAL INFO

Title: 000050499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32877
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: -1399.92333541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0301 -1.6412 -0.0087 1.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4989 -124.1873 -147.6892 -7.5989 -5.4341 2.8177

JOB |

Energies

Energy Value Units
SCF Done: -1399.92334343 Eh
Zero-point correction 0.342816 Eh
Thermal correction to Energy 0.364992 Eh
Thermal correction to Enthalpy 0.365936 Eh
Thermal correction to Gibbs Free Energy 0.289601 Eh
Sum of electronic and zero-point Energies -1399.580527 Eh
Sum of electronic and thermal Energies -1399.558352 Eh
Sum of electronic and thermal Enthalpies -1399.557408 Eh
Sum of electronic and thermal Free Energies -1399.633742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0383 1.6030 0.3519 1.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7329 -123.8432 -148.1848 -8.0760 1.8063 3.5649

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