GENERAL INFO

Title: 000282598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14ClNO4
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: -1546.64555329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3583 -3.3324 0.0414 4.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5409 -132.8594 -168.1107 0.4054 -18.4957 -4.9340

JOB |

Energies

Energy Value Units
SCF Done: -1546.64554434 Eh
Zero-point correction 0.283336 Eh
Thermal correction to Energy 0.305659 Eh
Thermal correction to Enthalpy 0.306603 Eh
Thermal correction to Gibbs Free Energy 0.230890 Eh
Sum of electronic and zero-point Energies -1546.362208 Eh
Sum of electronic and thermal Energies -1546.339885 Eh
Sum of electronic and thermal Enthalpies -1546.338941 Eh
Sum of electronic and thermal Free Energies -1546.414654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3496 -1.7460 2.8485 4.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4896 -157.7342 -144.7705 -15.2234 -7.7654 -17.9081

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