GENERAL INFO

Title: 000018593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1241.80286050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3249 3.7863 0.0011 4.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5284 -124.6405 -119.4554 7.4806 -0.0016 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1241.80283185 Eh
Zero-point correction 0.210910 Eh
Thermal correction to Energy 0.226299 Eh
Thermal correction to Enthalpy 0.227244 Eh
Thermal correction to Gibbs Free Energy 0.168049 Eh
Sum of electronic and zero-point Energies -1241.591922 Eh
Sum of electronic and thermal Energies -1241.576532 Eh
Sum of electronic and thermal Enthalpies -1241.575588 Eh
Sum of electronic and thermal Free Energies -1241.634782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9796 -3.9784 -0.0011 4.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0464 -121.5774 -119.4558 -10.7577 0.0022 -0.0018

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