GENERAL INFO

Title: 000119330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 5 O 3
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: -1352.19736476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5721 6.5999 2.9034 7.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4325 -148.9646 -184.1557 9.0346 -0.8436 12.6480

JOB |

Energies

Energy Value Units
SCF Done: -1352.19736588 Eh
Zero-point correction 0.464362 Eh
Thermal correction to Energy 0.493788 Eh
Thermal correction to Enthalpy 0.494732 Eh
Thermal correction to Gibbs Free Energy 0.398809 Eh
Sum of electronic and zero-point Energies -1351.733004 Eh
Sum of electronic and thermal Energies -1351.703578 Eh
Sum of electronic and thermal Enthalpies -1351.702634 Eh
Sum of electronic and thermal Free Energies -1351.798557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7838 -6.6357 -2.7692 7.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0087 -151.1693 -184.5478 -8.6624 1.9828 11.1543

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