GENERAL INFO

Title: 000043424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 Cl 1 N 2 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1686.65977117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.0222 14.0034 -3.1119 21.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0896 -134.0014 -158.6150 27.0161 -24.9163 7.2751

JOB |

Energies

Energy Value Units
SCF Done: -1686.65966170 Eh
Zero-point correction 0.478533 Eh
Thermal correction to Energy 0.508084 Eh
Thermal correction to Enthalpy 0.509028 Eh
Thermal correction to Gibbs Free Energy 0.415783 Eh
Sum of electronic and zero-point Energies -1686.181128 Eh
Sum of electronic and thermal Energies -1686.151578 Eh
Sum of electronic and thermal Enthalpies -1686.150634 Eh
Sum of electronic and thermal Free Energies -1686.243878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.7037 -10.3598 -4.1418 22.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5685 -139.6799 -163.0178 19.2116 25.1386 -9.4423

Report data Creative Commons License
This HTML file Creative Commons License