GENERAL INFO

Title: 000002678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 Cl 1 N 2 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: -1608.83813583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3065 -3.2521 -2.9718 4.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0794 -167.2630 -161.8379 1.2480 -6.0238 -4.5745

JOB |

Energies

Energy Value Units
SCF Done: -1608.83826635 Eh
Zero-point correction 0.420626 Eh
Thermal correction to Energy 0.446713 Eh
Thermal correction to Enthalpy 0.447657 Eh
Thermal correction to Gibbs Free Energy 0.358283 Eh
Sum of electronic and zero-point Energies -1608.417640 Eh
Sum of electronic and thermal Energies -1608.391553 Eh
Sum of electronic and thermal Enthalpies -1608.390609 Eh
Sum of electronic and thermal Free Energies -1608.479984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5225 3.6134 -2.3957 4.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8910 -167.2595 -160.3049 -0.6726 6.1414 3.2174

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