GENERAL INFO

Title: 000146126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1237.79829959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7512 -1.4077 -1.8590 2.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2086 -160.4203 -167.8175 -9.4980 16.2087 -4.6979

JOB |

Energies

Energy Value Units
SCF Done: -1237.79829231 Eh
Zero-point correction 0.432888 Eh
Thermal correction to Energy 0.457521 Eh
Thermal correction to Enthalpy 0.458465 Eh
Thermal correction to Gibbs Free Energy 0.377106 Eh
Sum of electronic and zero-point Energies -1237.365405 Eh
Sum of electronic and thermal Energies -1237.340771 Eh
Sum of electronic and thermal Enthalpies -1237.339827 Eh
Sum of electronic and thermal Free Energies -1237.421186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9764 -0.8551 -1.9662 2.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3115 -158.3532 -172.5811 -13.5492 11.1241 -0.9341

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