GENERAL INFO

Title: 000039158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26561
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: -1626.72508605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1990 -2.4786 -2.3949 14.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4816 -138.2263 -150.9233 -23.9786 -14.0881 12.0626

JOB |

Energies

Energy Value Units
SCF Done: -1626.72506658 Eh
Zero-point correction 0.376180 Eh
Thermal correction to Energy 0.401729 Eh
Thermal correction to Enthalpy 0.402673 Eh
Thermal correction to Gibbs Free Energy 0.318446 Eh
Sum of electronic and zero-point Energies -1626.348887 Eh
Sum of electronic and thermal Energies -1626.323338 Eh
Sum of electronic and thermal Enthalpies -1626.322393 Eh
Sum of electronic and thermal Free Energies -1626.406621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3935 4.5621 -0.6212 14.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9070 -135.4431 -154.9763 26.8175 -3.0624 6.4008

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