GENERAL INFO

Title: 000037155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 Cl 1 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: -1547.86806299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2794 0.1924 -0.3709 6.2933

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8087 -143.7252 -150.8529 6.0053 -10.1652 -4.5254

JOB |

Energies

Energy Value Units
SCF Done: -1547.86811539 Eh
Zero-point correction 0.306382 Eh
Thermal correction to Energy 0.329428 Eh
Thermal correction to Enthalpy 0.330372 Eh
Thermal correction to Gibbs Free Energy 0.251919 Eh
Sum of electronic and zero-point Energies -1547.561734 Eh
Sum of electronic and thermal Energies -1547.538687 Eh
Sum of electronic and thermal Enthalpies -1547.537743 Eh
Sum of electronic and thermal Free Energies -1547.616196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1768 1.1936 0.1228 6.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7084 -146.7236 -152.0360 4.5389 9.3331 2.3022

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