GENERAL INFO

Title: 000022608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -1393.26798969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7353 7.6137 -0.2288 7.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6878 -122.5019 -131.8765 8.0307 0.1047 -6.5821

JOB |

Energies

Energy Value Units
SCF Done: -1393.26801501 Eh
Zero-point correction 0.240056 Eh
Thermal correction to Energy 0.258929 Eh
Thermal correction to Enthalpy 0.259873 Eh
Thermal correction to Gibbs Free Energy 0.189423 Eh
Sum of electronic and zero-point Energies -1393.027959 Eh
Sum of electronic and thermal Energies -1393.009086 Eh
Sum of electronic and thermal Enthalpies -1393.008142 Eh
Sum of electronic and thermal Free Energies -1393.078592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7203 7.4555 -0.1347 7.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9490 -114.7231 -131.9893 8.0299 2.6979 -5.0430

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