GENERAL INFO

Title: 000091592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 4 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: -1374.49968404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5112 -5.9706 3.1785 6.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4509 -195.5199 -188.6598 -1.5369 1.2350 18.5472

JOB |

Energies

Energy Value Units
SCF Done: -1374.49967303 Eh
Zero-point correction 0.493725 Eh
Thermal correction to Energy 0.525042 Eh
Thermal correction to Enthalpy 0.525986 Eh
Thermal correction to Gibbs Free Energy 0.428517 Eh
Sum of electronic and zero-point Energies -1374.005948 Eh
Sum of electronic and thermal Energies -1373.974631 Eh
Sum of electronic and thermal Enthalpies -1373.973687 Eh
Sum of electronic and thermal Free Energies -1374.071156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7519 5.2900 4.1784 6.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8503 -189.5927 -196.0233 -3.8652 -3.1523 -19.3118

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