GENERAL INFO

Title: 000028890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 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: -1000.40386239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8785 -2.5717 1.3140 3.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9997 -140.8714 -141.3961 -0.4701 7.6417 1.3627

JOB |

Energies

Energy Value Units
SCF Done: -1000.40373090 Eh
Zero-point correction 0.440895 Eh
Thermal correction to Energy 0.466168 Eh
Thermal correction to Enthalpy 0.467112 Eh
Thermal correction to Gibbs Free Energy 0.383006 Eh
Sum of electronic and zero-point Energies -999.962836 Eh
Sum of electronic and thermal Energies -999.937563 Eh
Sum of electronic and thermal Enthalpies -999.936619 Eh
Sum of electronic and thermal Free Energies -1000.020725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7170 3.2240 -0.9797 3.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2480 -141.8773 -142.3834 0.3092 -6.2217 4.0204

Report data Creative Commons License
This HTML file Creative Commons License