GENERAL INFO

Title: 000104696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 30 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: -1153.77073838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7894 0.2442 -0.9969 1.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0156 -170.0963 -150.2773 3.5541 -1.0097 1.4484

JOB |

Energies

Energy Value Units
SCF Done: -1153.77071264 Eh
Zero-point correction 0.488930 Eh
Thermal correction to Energy 0.516010 Eh
Thermal correction to Enthalpy 0.516954 Eh
Thermal correction to Gibbs Free Energy 0.423207 Eh
Sum of electronic and zero-point Energies -1153.281783 Eh
Sum of electronic and thermal Energies -1153.254703 Eh
Sum of electronic and thermal Enthalpies -1153.253759 Eh
Sum of electronic and thermal Free Energies -1153.347505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8145 0.0178 -1.0060 1.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7988 -169.0776 -151.6933 2.9392 -1.5851 5.0741

Report data Creative Commons License
This HTML file Creative Commons License