GENERAL INFO

Title: 000183298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 N 4 O 1
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: -1110.98530077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2032 -0.6360 0.7587 1.0107

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8629 -168.4456 -161.6556 -3.8527 0.5802 -0.6922

JOB |

Energies

Energy Value Units
SCF Done: -1110.98526420 Eh
Zero-point correction 0.475464 Eh
Thermal correction to Energy 0.501867 Eh
Thermal correction to Enthalpy 0.502811 Eh
Thermal correction to Gibbs Free Energy 0.418410 Eh
Sum of electronic and zero-point Energies -1110.509800 Eh
Sum of electronic and thermal Energies -1110.483397 Eh
Sum of electronic and thermal Enthalpies -1110.482453 Eh
Sum of electronic and thermal Free Energies -1110.566854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2283 0.5559 0.8121 1.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1103 -168.4471 -161.3906 -4.3296 -2.2407 0.1706

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