GENERAL INFO

Title: 000219095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21ClN2O4
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: -1757.75145392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0753 3.6178 -0.2928 4.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3061 -149.9462 -183.8312 -12.8565 -0.8209 12.5471

JOB |

Energies

Energy Value Units
SCF Done: -1757.75145755 Eh
Zero-point correction 0.390157 Eh
Thermal correction to Energy 0.418050 Eh
Thermal correction to Enthalpy 0.418995 Eh
Thermal correction to Gibbs Free Energy 0.328671 Eh
Sum of electronic and zero-point Energies -1757.361301 Eh
Sum of electronic and thermal Energies -1757.333407 Eh
Sum of electronic and thermal Enthalpies -1757.332463 Eh
Sum of electronic and thermal Free Energies -1757.422787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7870 3.7451 0.5069 4.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7380 -146.1683 -184.4929 10.7398 0.1676 -11.0327

Report data Creative Commons License
This HTML file Creative Commons License