GENERAL INFO

Title: 000053518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37262
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: -1603.12540797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5745 -1.6597 -0.6493 4.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2856 -163.1438 -147.4947 11.9948 17.3666 -0.6841

JOB |

Energies

Energy Value Units
SCF Done: -1603.12540205 Eh
Zero-point correction 0.321323 Eh
Thermal correction to Energy 0.344598 Eh
Thermal correction to Enthalpy 0.345542 Eh
Thermal correction to Gibbs Free Energy 0.265325 Eh
Sum of electronic and zero-point Energies -1602.804080 Eh
Sum of electronic and thermal Energies -1602.780804 Eh
Sum of electronic and thermal Enthalpies -1602.779860 Eh
Sum of electronic and thermal Free Energies -1602.860077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6432 0.9045 -1.3114 4.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7582 -147.7909 -164.1667 -19.2612 7.8014 4.0101

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