GENERAL INFO

Title: 000259331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31Cl2NO3
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: -2093.90078770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0164 -1.3974 -0.2417 3.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1000 -187.4536 -203.4643 -10.1460 12.3713 -1.3231

JOB |

Energies

Energy Value Units
SCF Done: -2093.90079767 Eh
Zero-point correction 0.499768 Eh
Thermal correction to Energy 0.527895 Eh
Thermal correction to Enthalpy 0.528839 Eh
Thermal correction to Gibbs Free Energy 0.439116 Eh
Sum of electronic and zero-point Energies -2093.401030 Eh
Sum of electronic and thermal Energies -2093.372903 Eh
Sum of electronic and thermal Enthalpies -2093.371959 Eh
Sum of electronic and thermal Free Energies -2093.461682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0387 0.3480 -1.3249 3.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7541 -203.1228 -187.6160 -11.2178 -12.2797 -0.5120

Report data Creative Commons License
This HTML file Creative Commons License