GENERAL INFO

Title: 000021950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 2 O 2
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: -1152.85123110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4361 -0.2659 1.7452 3.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8190 -155.2464 -159.6149 -2.3194 9.7009 -0.8386

JOB |

Energies

Energy Value Units
SCF Done: -1152.85120236 Eh
Zero-point correction 0.482786 Eh
Thermal correction to Energy 0.508691 Eh
Thermal correction to Enthalpy 0.509636 Eh
Thermal correction to Gibbs Free Energy 0.423826 Eh
Sum of electronic and zero-point Energies -1152.368417 Eh
Sum of electronic and thermal Energies -1152.342511 Eh
Sum of electronic and thermal Enthalpies -1152.341567 Eh
Sum of electronic and thermal Free Energies -1152.427376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4376 0.1512 -1.7565 3.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5288 -155.3780 -159.5219 1.4944 -9.6433 -1.3196

Report data Creative Commons License
This HTML file Creative Commons License