GENERAL INFO

Title: 000033947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 2 O 4
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: -1265.02797620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5788 5.9375 0.2158 6.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5872 -168.9843 -166.4141 21.7564 10.0090 1.9977

JOB |

Energies

Energy Value Units
SCF Done: -1265.02793331 Eh
Zero-point correction 0.480927 Eh
Thermal correction to Energy 0.510782 Eh
Thermal correction to Enthalpy 0.511727 Eh
Thermal correction to Gibbs Free Energy 0.415322 Eh
Sum of electronic and zero-point Energies -1264.547006 Eh
Sum of electronic and thermal Energies -1264.517151 Eh
Sum of electronic and thermal Enthalpies -1264.516207 Eh
Sum of electronic and thermal Free Energies -1264.612611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3388 6.0204 0.4854 6.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2439 -172.2606 -167.0118 20.4397 9.0863 1.2104

Report data Creative Commons License
This HTML file Creative Commons License