GENERAL INFO

Title: 000039156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1626.72392753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7178 0.0889 -1.5018 13.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7479 -129.9008 -152.3170 -18.1741 -13.5967 13.4947

JOB |

Energies

Energy Value Units
SCF Done: -1626.72383160 Eh
Zero-point correction 0.376291 Eh
Thermal correction to Energy 0.401823 Eh
Thermal correction to Enthalpy 0.402767 Eh
Thermal correction to Gibbs Free Energy 0.318518 Eh
Sum of electronic and zero-point Energies -1626.347541 Eh
Sum of electronic and thermal Energies -1626.322009 Eh
Sum of electronic and thermal Enthalpies -1626.321064 Eh
Sum of electronic and thermal Free Energies -1626.405314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3858 2.6283 -0.5321 12.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5166 -133.2305 -156.4418 2.1613 3.7666 -7.6405

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