GENERAL INFO

Title: 000060559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 5 O 2
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: -1240.22704064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0835 -1.1168 -1.2947 2.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6153 -157.8075 -176.1906 -9.4301 5.4650 10.6802

JOB |

Energies

Energy Value Units
SCF Done: -1240.22696675 Eh
Zero-point correction 0.480841 Eh
Thermal correction to Energy 0.504641 Eh
Thermal correction to Enthalpy 0.505585 Eh
Thermal correction to Gibbs Free Energy 0.424460 Eh
Sum of electronic and zero-point Energies -1239.746126 Eh
Sum of electronic and thermal Energies -1239.722326 Eh
Sum of electronic and thermal Enthalpies -1239.721382 Eh
Sum of electronic and thermal Free Energies -1239.802507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1208 -1.1543 -1.2283 2.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4030 -157.0574 -177.1591 -9.0454 5.9992 9.8399

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