GENERAL INFO

Title: 000039842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26007
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: -1059.26905693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9665 -0.5408 1.2234 2.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1186 -141.9723 -148.1426 -15.6681 -4.8466 -1.9207

JOB |

Energies

Energy Value Units
SCF Done: -1059.26902646 Eh
Zero-point correction 0.444494 Eh
Thermal correction to Energy 0.468262 Eh
Thermal correction to Enthalpy 0.469206 Eh
Thermal correction to Gibbs Free Energy 0.387405 Eh
Sum of electronic and zero-point Energies -1058.824533 Eh
Sum of electronic and thermal Energies -1058.800765 Eh
Sum of electronic and thermal Enthalpies -1058.799820 Eh
Sum of electronic and thermal Free Energies -1058.881622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9881 0.3399 1.2597 2.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3164 -144.4879 -147.8892 -16.3440 3.9532 2.4417

Report data Creative Commons License
This HTML file Creative Commons License