GENERAL INFO

Title: 000150343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1108.62433911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3262 -8.3256 -0.2021 8.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4766 -159.5030 -157.1287 16.1320 -5.8404 1.3431

JOB |

Energies

Energy Value Units
SCF Done: -1108.62430957 Eh
Zero-point correction 0.432975 Eh
Thermal correction to Energy 0.458043 Eh
Thermal correction to Enthalpy 0.458988 Eh
Thermal correction to Gibbs Free Energy 0.375361 Eh
Sum of electronic and zero-point Energies -1108.191334 Eh
Sum of electronic and thermal Energies -1108.166266 Eh
Sum of electronic and thermal Enthalpies -1108.165322 Eh
Sum of electronic and thermal Free Energies -1108.248949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6831 8.4887 1.0772 8.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7165 -155.4280 -156.4881 18.6936 9.8710 1.5032

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