GENERAL INFO

Title: 000114137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -980.903797158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
40.4678 -1.9745 -1.0632 40.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
134.9265 -131.7348 -135.4779 13.5187 -18.0733 -0.4903

JOB |

Energies

Energy Value Units
SCF Done: -980.903884253 Eh
Zero-point correction 0.470535 Eh
Thermal correction to Energy 0.493947 Eh
Thermal correction to Enthalpy 0.494891 Eh
Thermal correction to Gibbs Free Energy 0.416766 Eh
Sum of electronic and zero-point Energies -980.433350 Eh
Sum of electronic and thermal Energies -980.409937 Eh
Sum of electronic and thermal Enthalpies -980.408993 Eh
Sum of electronic and thermal Free Energies -980.487119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-38.1320 -1.8462 1.4848 38.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
96.7474 -131.6919 -135.4379 -16.6224 -15.8888 -0.0866

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