GENERAL INFO

Title: 000030362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 1 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: -1134.39231819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1391 1.8250 -1.9499 2.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5475 -149.1306 -155.1020 -5.0230 1.1415 1.4234

JOB |

Energies

Energy Value Units
SCF Done: -1134.39232597 Eh
Zero-point correction 0.446275 Eh
Thermal correction to Energy 0.472726 Eh
Thermal correction to Enthalpy 0.473671 Eh
Thermal correction to Gibbs Free Energy 0.387483 Eh
Sum of electronic and zero-point Energies -1133.946051 Eh
Sum of electronic and thermal Energies -1133.919600 Eh
Sum of electronic and thermal Enthalpies -1133.918655 Eh
Sum of electronic and thermal Free Energies -1134.004843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0739 -1.8075 -1.9700 2.6746

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9319 -149.0011 -155.0316 -5.1785 -1.0552 -1.4109

Report data Creative Commons License
This HTML file Creative Commons License