GENERAL INFO

Title: 000089929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Cl 2 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: -1986.33745570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8750 0.1722 -2.7857 3.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1075 -171.4834 -160.1172 -3.0741 23.7669 -3.0577

JOB |

Energies

Energy Value Units
SCF Done: -1986.33742967 Eh
Zero-point correction 0.303307 Eh
Thermal correction to Energy 0.326866 Eh
Thermal correction to Enthalpy 0.327810 Eh
Thermal correction to Gibbs Free Energy 0.244815 Eh
Sum of electronic and zero-point Energies -1986.034123 Eh
Sum of electronic and thermal Energies -1986.010564 Eh
Sum of electronic and thermal Enthalpies -1986.009620 Eh
Sum of electronic and thermal Free Energies -1986.092615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0165 -2.4246 -1.1675 3.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4369 -158.8443 -169.3941 22.8816 10.9819 5.9048

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