GENERAL INFO

Title: 000002721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 Cl 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: -1573.18048658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3747 1.0030 -1.5707 2.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1549 -158.2849 -158.0358 -2.6928 -17.7737 -3.9826

JOB |

Energies

Energy Value Units
SCF Done: -1573.18049851 Eh
Zero-point correction 0.374818 Eh
Thermal correction to Energy 0.400397 Eh
Thermal correction to Enthalpy 0.401341 Eh
Thermal correction to Gibbs Free Energy 0.317485 Eh
Sum of electronic and zero-point Energies -1572.805681 Eh
Sum of electronic and thermal Energies -1572.780102 Eh
Sum of electronic and thermal Enthalpies -1572.779157 Eh
Sum of electronic and thermal Free Energies -1572.863013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3086 1.2292 -1.4631 2.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5308 -157.6323 -160.4959 3.3946 -14.8847 -5.9833

Report data Creative Commons License
This HTML file Creative Commons License