GENERAL INFO

Title: 000045333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 Cl 1 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1591.79693821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8075 -3.1352 -1.4167 3.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7707 -156.4510 -159.8029 2.1853 8.9648 6.8110

JOB |

Energies

Energy Value Units
SCF Done: -1591.79686527 Eh
Zero-point correction 0.422906 Eh
Thermal correction to Energy 0.449619 Eh
Thermal correction to Enthalpy 0.450563 Eh
Thermal correction to Gibbs Free Energy 0.361343 Eh
Sum of electronic and zero-point Energies -1591.373960 Eh
Sum of electronic and thermal Energies -1591.347246 Eh
Sum of electronic and thermal Enthalpies -1591.346302 Eh
Sum of electronic and thermal Free Energies -1591.435522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5272 2.7080 2.2086 3.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1091 -158.9809 -154.2637 1.6740 -6.1060 7.2183

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