GENERAL INFO

Title: 000178078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 1 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: -1059.25260459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0818 0.9855 0.3373 1.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8066 -150.9332 -152.1892 15.7936 3.7090 6.1479

JOB |

Energies

Energy Value Units
SCF Done: -1059.25253990 Eh
Zero-point correction 0.446196 Eh
Thermal correction to Energy 0.469476 Eh
Thermal correction to Enthalpy 0.470420 Eh
Thermal correction to Gibbs Free Energy 0.390792 Eh
Sum of electronic and zero-point Energies -1058.806344 Eh
Sum of electronic and thermal Energies -1058.783064 Eh
Sum of electronic and thermal Enthalpies -1058.782120 Eh
Sum of electronic and thermal Free Energies -1058.861748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0861 0.7815 0.6882 1.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6699 -155.5048 -147.7075 13.1348 9.4539 4.7471

Report data Creative Commons License
This HTML file Creative Commons License