GENERAL INFO

Title: 000066530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 Cl 1 N 1 O 3
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: -1355.01293118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2900 -1.3463 0.0121 1.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4505 -145.9048 -128.8567 -13.3181 0.0488 0.0232

JOB |

Energies

Energy Value Units
SCF Done: -1355.01284016 Eh
Zero-point correction 0.220073 Eh
Thermal correction to Energy 0.236852 Eh
Thermal correction to Enthalpy 0.237796 Eh
Thermal correction to Gibbs Free Energy 0.174662 Eh
Sum of electronic and zero-point Energies -1354.792767 Eh
Sum of electronic and thermal Energies -1354.775989 Eh
Sum of electronic and thermal Enthalpies -1354.775044 Eh
Sum of electronic and thermal Free Energies -1354.838179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3613 1.2739 0.0124 1.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0637 -147.4881 -128.8552 -9.1453 -0.0556 -0.0248

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