GENERAL INFO

Title: 000001455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 Cl 3 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: -2414.63401087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4742 3.5396 -0.9742 3.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6177 -173.9827 -182.6889 -20.3123 21.1147 -4.5728

JOB |

Energies

Energy Value Units
SCF Done: -2414.63398784 Eh
Zero-point correction 0.322596 Eh
Thermal correction to Energy 0.348438 Eh
Thermal correction to Enthalpy 0.349382 Eh
Thermal correction to Gibbs Free Energy 0.259286 Eh
Sum of electronic and zero-point Energies -2414.311391 Eh
Sum of electronic and thermal Energies -2414.285550 Eh
Sum of electronic and thermal Enthalpies -2414.284605 Eh
Sum of electronic and thermal Free Energies -2414.374702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6455 -3.6278 0.3489 3.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5078 -169.7106 -182.1974 26.0968 -19.9229 -5.6244

Report data Creative Commons License
This HTML file Creative Commons License