GENERAL INFO

Title: 000160940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101839
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: -1335.13901288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7133 0.1774 0.6218 5.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1951 -115.3293 -131.0724 -1.3282 0.4775 -1.9968

JOB |

Energies

Energy Value Units
SCF Done: -1335.13907222 Eh
Zero-point correction 0.233469 Eh
Thermal correction to Energy 0.250257 Eh
Thermal correction to Enthalpy 0.251201 Eh
Thermal correction to Gibbs Free Energy 0.187617 Eh
Sum of electronic and zero-point Energies -1334.905603 Eh
Sum of electronic and thermal Energies -1334.888815 Eh
Sum of electronic and thermal Enthalpies -1334.887871 Eh
Sum of electronic and thermal Free Energies -1334.951455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6857 -0.5940 0.6121 5.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2703 -115.9006 -131.0329 -3.3513 -0.5887 2.4477

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