GENERAL INFO

Title: 000255921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN2O4
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: -1409.22610047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3331 3.6439 4.0181 9.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4368 -126.3114 -128.5682 -7.7505 -18.5047 0.7956

JOB |

Energies

Energy Value Units
SCF Done: -1409.22611769 Eh
Zero-point correction 0.226802 Eh
Thermal correction to Energy 0.245265 Eh
Thermal correction to Enthalpy 0.246209 Eh
Thermal correction to Gibbs Free Energy 0.178279 Eh
Sum of electronic and zero-point Energies -1408.999316 Eh
Sum of electronic and thermal Energies -1408.980853 Eh
Sum of electronic and thermal Enthalpies -1408.979909 Eh
Sum of electronic and thermal Free Energies -1409.047839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5560 2.7580 4.3012 9.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1428 -125.2263 -127.9592 17.2067 11.5389 0.2949

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