GENERAL INFO

Title: 000045531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Cl 1 N 1 O 3
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: -1554.73051680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8908 0.9405 -1.8648 5.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2000 -147.4390 -156.8837 -8.5493 -0.5552 7.7288

JOB |

Energies

Energy Value Units
SCF Done: -1554.73050590 Eh
Zero-point correction 0.424699 Eh
Thermal correction to Energy 0.451677 Eh
Thermal correction to Enthalpy 0.452621 Eh
Thermal correction to Gibbs Free Energy 0.364380 Eh
Sum of electronic and zero-point Energies -1554.305807 Eh
Sum of electronic and thermal Energies -1554.278829 Eh
Sum of electronic and thermal Enthalpies -1554.277885 Eh
Sum of electronic and thermal Free Energies -1554.366126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9964 0.7566 1.6574 5.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3355 -146.6471 -157.1322 7.5049 -1.5760 -7.1883

Report data Creative Commons License
This HTML file Creative Commons License