GENERAL INFO

Title: 000092423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1603.12538473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5614 -1.6564 -0.7779 4.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2478 -162.6442 -147.9119 10.8400 18.2174 -1.7990

JOB |

Energies

Energy Value Units
SCF Done: -1603.12541016 Eh
Zero-point correction 0.321362 Eh
Thermal correction to Energy 0.345551 Eh
Thermal correction to Enthalpy 0.346496 Eh
Thermal correction to Gibbs Free Energy 0.262333 Eh
Sum of electronic and zero-point Energies -1602.804048 Eh
Sum of electronic and thermal Energies -1602.779859 Eh
Sum of electronic and thermal Enthalpies -1602.778915 Eh
Sum of electronic and thermal Free Energies -1602.863077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6503 0.9185 -1.2976 4.9146

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6633 -147.9324 -164.0747 -19.3500 7.7955 4.1410

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