GENERAL INFO

Title: 000118462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 1 N 1 O 5
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: -1507.68317031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7262 -0.0533 2.1054 2.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7731 -130.1792 -141.4616 -7.2232 -2.7102 4.7480

JOB |

Energies

Energy Value Units
SCF Done: -1507.68315522 Eh
Zero-point correction 0.269706 Eh
Thermal correction to Energy 0.291365 Eh
Thermal correction to Enthalpy 0.292309 Eh
Thermal correction to Gibbs Free Energy 0.216568 Eh
Sum of electronic and zero-point Energies -1507.413449 Eh
Sum of electronic and thermal Energies -1507.391790 Eh
Sum of electronic and thermal Enthalpies -1507.390846 Eh
Sum of electronic and thermal Free Energies -1507.466587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7120 0.6225 -2.0170 2.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8085 -135.0186 -139.3851 7.9897 5.8719 5.8289

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