GENERAL INFO

Title: 000198263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 1 N 2 O 1
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: -1259.93393409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8634 -4.6188 1.6928 4.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1191 -121.9894 -126.1147 19.0427 -9.2117 4.1012

JOB |

Energies

Energy Value Units
SCF Done: -1259.93396132 Eh
Zero-point correction 0.226198 Eh
Thermal correction to Energy 0.243164 Eh
Thermal correction to Enthalpy 0.244108 Eh
Thermal correction to Gibbs Free Energy 0.179364 Eh
Sum of electronic and zero-point Energies -1259.707763 Eh
Sum of electronic and thermal Energies -1259.690797 Eh
Sum of electronic and thermal Enthalpies -1259.689853 Eh
Sum of electronic and thermal Free Energies -1259.754597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9464 4.7416 1.2507 4.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4239 -122.4338 -126.0129 21.8736 7.9604 -5.3362

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