GENERAL INFO

Title: 000148161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 Cl 2 N 3 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: -2164.72901091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5581 -5.1776 0.7511 5.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.2436 -188.6382 -219.4775 -15.0164 -0.8979 -2.2468

JOB |

Energies

Energy Value Units
SCF Done: -2164.72892701 Eh
Zero-point correction 0.473821 Eh
Thermal correction to Energy 0.503494 Eh
Thermal correction to Enthalpy 0.504438 Eh
Thermal correction to Gibbs Free Energy 0.406619 Eh
Sum of electronic and zero-point Energies -2164.255106 Eh
Sum of electronic and thermal Energies -2164.225433 Eh
Sum of electronic and thermal Enthalpies -2164.224489 Eh
Sum of electronic and thermal Free Energies -2164.322308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1647 1.0239 5.1586 5.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1803 -217.7370 -192.7214 -7.1787 -19.3841 6.9154

Report data Creative Commons License
This HTML file Creative Commons License