GENERAL INFO

Title: 000128165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1261.52545491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2127 4.5133 2.1591 5.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4775 -173.4369 -163.3785 10.9610 10.8083 -3.7906

JOB |

Energies

Energy Value Units
SCF Done: -1261.52549288 Eh
Zero-point correction 0.419366 Eh
Thermal correction to Energy 0.444640 Eh
Thermal correction to Enthalpy 0.445585 Eh
Thermal correction to Gibbs Free Energy 0.365307 Eh
Sum of electronic and zero-point Energies -1261.106127 Eh
Sum of electronic and thermal Energies -1261.080852 Eh
Sum of electronic and thermal Enthalpies -1261.079908 Eh
Sum of electronic and thermal Free Energies -1261.160185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1204 4.6481 2.0036 5.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9039 -174.4594 -163.2988 11.2005 10.1974 -3.7162

Report data Creative Commons License
This HTML file Creative Commons License