GENERAL INFO

Title: 000053441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 1 N 2 O 2
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: -1335.13540611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1752 1.3882 1.5199 3.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0327 -132.7444 -133.2662 -8.4031 -7.4731 -4.3975

JOB |

Energies

Energy Value Units
SCF Done: -1335.13538670 Eh
Zero-point correction 0.232866 Eh
Thermal correction to Energy 0.250083 Eh
Thermal correction to Enthalpy 0.251028 Eh
Thermal correction to Gibbs Free Energy 0.185652 Eh
Sum of electronic and zero-point Energies -1334.902521 Eh
Sum of electronic and thermal Energies -1334.885303 Eh
Sum of electronic and thermal Enthalpies -1334.884359 Eh
Sum of electronic and thermal Free Energies -1334.949735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9687 2.3141 -0.3922 3.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0551 -134.0531 -128.7406 14.7008 -1.2861 0.8248

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