GENERAL INFO

Title: 000178857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 Cl 1 N 2 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: -1641.18790378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9764 1.5491 0.6051 2.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2601 -133.2494 -161.1150 -4.8623 12.7371 -8.3372

JOB |

Energies

Energy Value Units
SCF Done: -1641.18782801 Eh
Zero-point correction 0.327280 Eh
Thermal correction to Energy 0.351956 Eh
Thermal correction to Enthalpy 0.352900 Eh
Thermal correction to Gibbs Free Energy 0.270038 Eh
Sum of electronic and zero-point Energies -1640.860548 Eh
Sum of electronic and thermal Energies -1640.835872 Eh
Sum of electronic and thermal Enthalpies -1640.834928 Eh
Sum of electronic and thermal Free Energies -1640.917790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1284 1.2752 0.7177 2.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0977 -130.9261 -163.7333 -4.3237 11.4575 -5.3304

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