GENERAL INFO

Title: 000044151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 22 Cl 1 N 1 O 6
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: -2006.20360633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5116 -1.7869 0.3344 3.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7602 -197.1632 -212.7075 -9.3892 2.9422 -1.4755

JOB |

Energies

Energy Value Units
SCF Done: -2006.20357525 Eh
Zero-point correction 0.427337 Eh
Thermal correction to Energy 0.459442 Eh
Thermal correction to Enthalpy 0.460387 Eh
Thermal correction to Gibbs Free Energy 0.358085 Eh
Sum of electronic and zero-point Energies -2005.776238 Eh
Sum of electronic and thermal Energies -2005.744133 Eh
Sum of electronic and thermal Enthalpies -2005.743189 Eh
Sum of electronic and thermal Free Energies -2005.845490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4332 -1.9132 -0.1700 3.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8472 -196.7235 -212.6101 9.4503 1.5134 -0.6953

Report data Creative Commons License
This HTML file Creative Commons License