GENERAL INFO

Title: 000274795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27N
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: -869.956139818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3094 2.0194 0.9190 2.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8925 -135.4940 -129.7889 -1.7728 -0.8813 1.8781

JOB |

Energies

Energy Value Units
SCF Done: -869.956017540 Eh
Zero-point correction 0.427338 Eh
Thermal correction to Energy 0.447382 Eh
Thermal correction to Enthalpy 0.448326 Eh
Thermal correction to Gibbs Free Energy 0.377307 Eh
Sum of electronic and zero-point Energies -869.528679 Eh
Sum of electronic and thermal Energies -869.508636 Eh
Sum of electronic and thermal Enthalpies -869.507692 Eh
Sum of electronic and thermal Free Energies -869.578710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3930 -2.1572 -0.4595 2.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1581 -134.4050 -130.7528 2.4611 0.4780 3.0948

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