GENERAL INFO

Title: 000103241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1456.21535345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2916 -1.4557 -3.1436 3.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0757 -132.5592 -151.4072 4.2714 -0.4946 0.4722

JOB |

Energies

Energy Value Units
SCF Done: -1456.21529873 Eh
Zero-point correction 0.366010 Eh
Thermal correction to Energy 0.390058 Eh
Thermal correction to Enthalpy 0.391002 Eh
Thermal correction to Gibbs Free Energy 0.313515 Eh
Sum of electronic and zero-point Energies -1455.849288 Eh
Sum of electronic and thermal Energies -1455.825241 Eh
Sum of electronic and thermal Enthalpies -1455.824296 Eh
Sum of electronic and thermal Free Energies -1455.901784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5413 -1.6944 -2.9861 3.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1785 -132.1589 -150.6674 4.2928 0.9449 -0.3071

Report data Creative Commons License
This HTML file Creative Commons License