GENERAL INFO

Title: 000034844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 4 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: -1258.85065071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4662 -2.3274 -1.3465 6.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7491 -146.6885 -168.7826 0.5452 13.6830 -0.6684

JOB |

Energies

Energy Value Units
SCF Done: -1258.85072360 Eh
Zero-point correction 0.442948 Eh
Thermal correction to Energy 0.469057 Eh
Thermal correction to Enthalpy 0.470001 Eh
Thermal correction to Gibbs Free Energy 0.381781 Eh
Sum of electronic and zero-point Energies -1258.407776 Eh
Sum of electronic and thermal Energies -1258.381667 Eh
Sum of electronic and thermal Enthalpies -1258.380723 Eh
Sum of electronic and thermal Free Energies -1258.468943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4730 -2.1546 1.5840 6.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0659 -146.8982 -168.4005 1.2861 14.5492 -0.7554

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