GENERAL INFO

Title: 000042512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -979.300909599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3716 -0.7728 1.0992 2.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2483 -140.8410 -140.8384 -1.6447 -4.6856 -0.4348

JOB |

Energies

Energy Value Units
SCF Done: -979.300833482 Eh
Zero-point correction 0.432307 Eh
Thermal correction to Energy 0.455332 Eh
Thermal correction to Enthalpy 0.456276 Eh
Thermal correction to Gibbs Free Energy 0.377050 Eh
Sum of electronic and zero-point Energies -978.868527 Eh
Sum of electronic and thermal Energies -978.845501 Eh
Sum of electronic and thermal Enthalpies -978.844557 Eh
Sum of electronic and thermal Free Energies -978.923784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4323 -0.4050 1.1619 2.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3783 -140.7407 -140.9483 -3.0933 -3.7423 -0.2397

Report data Creative Commons License
This HTML file Creative Commons License