GENERAL INFO

Title: 000206889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27N3
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: -979.327695700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3649 -3.0141 0.0459 6.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3753 -137.7120 -140.4736 -0.4459 2.5517 -7.1030

JOB |

Energies

Energy Value Units
SCF Done: -979.327671090 Eh
Zero-point correction 0.433015 Eh
Thermal correction to Energy 0.456879 Eh
Thermal correction to Enthalpy 0.457824 Eh
Thermal correction to Gibbs Free Energy 0.376164 Eh
Sum of electronic and zero-point Energies -978.894656 Eh
Sum of electronic and thermal Energies -978.870792 Eh
Sum of electronic and thermal Enthalpies -978.869848 Eh
Sum of electronic and thermal Free Energies -978.951507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1453 1.9378 -2.7637 6.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8826 -143.9547 -136.9662 -3.3507 3.9660 -5.7126

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