GENERAL INFO

Title: 000025014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 Cl 1 N 2 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: -1378.90585732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1088 -1.9458 -0.1468 1.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1706 -164.9609 -133.1996 -12.7841 -4.8592 4.6457

JOB |

Energies

Energy Value Units
SCF Done: -1378.90583902 Eh
Zero-point correction 0.336823 Eh
Thermal correction to Energy 0.356501 Eh
Thermal correction to Enthalpy 0.357445 Eh
Thermal correction to Gibbs Free Energy 0.288089 Eh
Sum of electronic and zero-point Energies -1378.569016 Eh
Sum of electronic and thermal Energies -1378.549338 Eh
Sum of electronic and thermal Enthalpies -1378.548394 Eh
Sum of electronic and thermal Free Energies -1378.617750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1937 1.9282 0.2523 1.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2255 -164.8858 -132.9095 14.1429 5.3022 3.0613

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