GENERAL INFO

Title: 000145411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 Cl 1 N 1 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: -1279.75590353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6468 3.0832 1.2232 4.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4722 -125.6564 -126.4517 5.1087 2.6441 -2.4455

JOB |

Energies

Energy Value Units
SCF Done: -1279.75590260 Eh
Zero-point correction 0.213929 Eh
Thermal correction to Energy 0.230875 Eh
Thermal correction to Enthalpy 0.231819 Eh
Thermal correction to Gibbs Free Energy 0.166400 Eh
Sum of electronic and zero-point Energies -1279.541973 Eh
Sum of electronic and thermal Energies -1279.525028 Eh
Sum of electronic and thermal Enthalpies -1279.524083 Eh
Sum of electronic and thermal Free Energies -1279.589503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6108 -3.3462 0.2605 4.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8388 -127.3775 -124.9076 7.0102 -0.8333 2.4516

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