GENERAL INFO

Title: 000287272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184952
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: -1429.06743636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7049 1.0347 2.1420 4.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5653 -128.7931 -115.4081 2.7897 -2.0070 2.5931

JOB |

Energies

Energy Value Units
SCF Done: -1429.06748925 Eh
Zero-point correction 0.215151 Eh
Thermal correction to Energy 0.233710 Eh
Thermal correction to Enthalpy 0.234654 Eh
Thermal correction to Gibbs Free Energy 0.164420 Eh
Sum of electronic and zero-point Energies -1428.852339 Eh
Sum of electronic and thermal Energies -1428.833779 Eh
Sum of electronic and thermal Enthalpies -1428.832835 Eh
Sum of electronic and thermal Free Energies -1428.903069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0142 -1.7943 0.2239 4.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5386 -116.0804 -128.7902 12.5586 0.2296 0.9086

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