GENERAL INFO

Title: 000293190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClNO5
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: -1429.05307839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9456 2.6725 0.8264 4.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5413 -132.6936 -116.0830 1.5696 -16.0089 0.5301

JOB |

Energies

Energy Value Units
SCF Done: -1429.05301132 Eh
Zero-point correction 0.213794 Eh
Thermal correction to Energy 0.232827 Eh
Thermal correction to Enthalpy 0.233771 Eh
Thermal correction to Gibbs Free Energy 0.164786 Eh
Sum of electronic and zero-point Energies -1428.839217 Eh
Sum of electronic and thermal Energies -1428.820185 Eh
Sum of electronic and thermal Enthalpies -1428.819241 Eh
Sum of electronic and thermal Free Energies -1428.888225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4486 1.8583 2.6566 4.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2194 -114.7396 -126.5432 13.8443 -5.3173 -10.8743

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