GENERAL INFO

Title: 000032137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 Cl 1 N 2 O 1
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: -1650.07288102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2644 0.7132 1.0043 3.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1640 -174.4709 -189.8629 -9.0763 -0.5685 -0.6012

JOB |

Energies

Energy Value Units
SCF Done: -1650.07294042 Eh
Zero-point correction 0.465058 Eh
Thermal correction to Energy 0.492795 Eh
Thermal correction to Enthalpy 0.493739 Eh
Thermal correction to Gibbs Free Energy 0.400831 Eh
Sum of electronic and zero-point Energies -1649.607883 Eh
Sum of electronic and thermal Energies -1649.580145 Eh
Sum of electronic and thermal Enthalpies -1649.579201 Eh
Sum of electronic and thermal Free Energies -1649.672109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1736 -0.9154 -1.1263 3.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7650 -173.4603 -189.8741 6.2370 0.7981 0.3007

Report data Creative Commons License
This HTML file Creative Commons License