GENERAL INFO

Title: 000215309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClNO4
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: -1393.26485969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7387 -5.1181 4.1779 8.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7441 -131.3482 -126.7330 2.5633 -4.1123 -4.2642

JOB |

Energies

Energy Value Units
SCF Done: -1393.26488058 Eh
Zero-point correction 0.239959 Eh
Thermal correction to Energy 0.258782 Eh
Thermal correction to Enthalpy 0.259726 Eh
Thermal correction to Gibbs Free Energy 0.189399 Eh
Sum of electronic and zero-point Energies -1393.024922 Eh
Sum of electronic and thermal Energies -1393.006099 Eh
Sum of electronic and thermal Enthalpies -1393.005154 Eh
Sum of electronic and thermal Free Energies -1393.075482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1558 8.1055 -0.6182 8.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9105 -112.8167 -130.9647 -5.2040 -3.7519 -1.0731

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