GENERAL INFO

Title: 000101595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82676
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: -1261.50035107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2424 0.3989 -0.8098 9.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3538 -168.5075 -160.1531 9.4706 -0.9136 10.3976

JOB |

Energies

Energy Value Units
SCF Done: -1261.50032567 Eh
Zero-point correction 0.423326 Eh
Thermal correction to Energy 0.445353 Eh
Thermal correction to Enthalpy 0.446297 Eh
Thermal correction to Gibbs Free Energy 0.375149 Eh
Sum of electronic and zero-point Energies -1261.077000 Eh
Sum of electronic and thermal Energies -1261.054973 Eh
Sum of electronic and thermal Enthalpies -1261.054029 Eh
Sum of electronic and thermal Free Energies -1261.125176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2695 -0.0767 -0.5436 9.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3435 -168.5164 -161.1096 9.3613 -1.0926 11.0503

Report data Creative Commons License
This HTML file Creative Commons License