GENERAL INFO

Title: 000289361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30N2O4
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: -1265.00435020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4266 -4.3085 0.1467 9.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.7939 -159.9445 -167.3248 22.3304 -7.5577 -6.7170

JOB |

Energies

Energy Value Units
SCF Done: -1265.00434162 Eh
Zero-point correction 0.480736 Eh
Thermal correction to Energy 0.509737 Eh
Thermal correction to Enthalpy 0.510681 Eh
Thermal correction to Gibbs Free Energy 0.418768 Eh
Sum of electronic and zero-point Energies -1264.523605 Eh
Sum of electronic and thermal Energies -1264.494605 Eh
Sum of electronic and thermal Enthalpies -1264.493661 Eh
Sum of electronic and thermal Free Energies -1264.585573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2354 -4.6648 0.0845 9.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.7450 -161.0479 -167.9576 -25.6993 -7.1368 5.7484

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