GENERAL INFO

Title: 000113998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 Cl 1 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: -1478.13414016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4168 1.8451 -0.0999 3.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8884 -162.0721 -163.3665 21.3626 -2.3002 4.4232

JOB |

Energies

Energy Value Units
SCF Done: -1478.13415139 Eh
Zero-point correction 0.464519 Eh
Thermal correction to Energy 0.492299 Eh
Thermal correction to Enthalpy 0.493243 Eh
Thermal correction to Gibbs Free Energy 0.401168 Eh
Sum of electronic and zero-point Energies -1477.669633 Eh
Sum of electronic and thermal Energies -1477.641852 Eh
Sum of electronic and thermal Enthalpies -1477.640908 Eh
Sum of electronic and thermal Free Energies -1477.732983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3865 -1.8999 -0.1087 3.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8240 -160.5575 -163.4816 22.7162 2.4329 -4.4542

Report data Creative Commons License
This HTML file Creative Commons License