GENERAL INFO

Title: 000208113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 Cl 1 N 2 O 5
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: -1797.21477037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3280 -3.5287 -1.8987 5.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4726 -164.6136 -187.3566 4.6551 10.5391 -0.4802

JOB |

Energies

Energy Value Units
SCF Done: -1797.21460102 Eh
Zero-point correction 0.434270 Eh
Thermal correction to Energy 0.464263 Eh
Thermal correction to Enthalpy 0.465207 Eh
Thermal correction to Gibbs Free Energy 0.369122 Eh
Sum of electronic and zero-point Energies -1796.780331 Eh
Sum of electronic and thermal Energies -1796.750338 Eh
Sum of electronic and thermal Enthalpies -1796.749394 Eh
Sum of electronic and thermal Free Energies -1796.845479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9135 1.6519 -4.0924 5.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0476 -172.3734 -180.7891 -1.5417 -9.1409 -11.3072

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