GENERAL INFO

Title: 000045074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1931.13035744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8217 -0.4015 -5.7861 6.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5307 -153.3821 -151.6647 -14.1962 9.3302 -7.9832

JOB |

Energies

Energy Value Units
SCF Done: -1931.13021199 Eh
Zero-point correction 0.285706 Eh
Thermal correction to Energy 0.307868 Eh
Thermal correction to Enthalpy 0.308812 Eh
Thermal correction to Gibbs Free Energy 0.229627 Eh
Sum of electronic and zero-point Energies -1930.844506 Eh
Sum of electronic and thermal Energies -1930.822344 Eh
Sum of electronic and thermal Enthalpies -1930.821400 Eh
Sum of electronic and thermal Free Energies -1930.900585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8042 1.0217 -4.9111 6.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8178 -152.3579 -151.0643 -9.7950 -15.2077 6.4438

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