GENERAL INFO

Title: 000157126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -1239.73325728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2470 -3.4728 0.6336 6.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1204 -111.1237 -108.5250 -3.1122 -10.8873 4.4886

JOB |

Energies

Energy Value Units
SCF Done: -1239.73325490 Eh
Zero-point correction 0.191718 Eh
Thermal correction to Energy 0.208269 Eh
Thermal correction to Enthalpy 0.209213 Eh
Thermal correction to Gibbs Free Energy 0.144604 Eh
Sum of electronic and zero-point Energies -1239.541536 Eh
Sum of electronic and thermal Energies -1239.524986 Eh
Sum of electronic and thermal Enthalpies -1239.524042 Eh
Sum of electronic and thermal Free Energies -1239.588651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6831 -4.0292 1.3522 6.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5386 -110.4994 -103.8251 -7.9334 -11.3046 3.1855

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