GENERAL INFO

Title: 000064297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 29 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: -1173.75227566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1040 -0.8032 0.1037 1.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0789 -162.7033 -167.1037 3.1535 2.1106 -4.8725

JOB |

Energies

Energy Value Units
SCF Done: -1173.75203061 Eh
Zero-point correction 0.481771 Eh
Thermal correction to Energy 0.504561 Eh
Thermal correction to Enthalpy 0.505505 Eh
Thermal correction to Gibbs Free Energy 0.430026 Eh
Sum of electronic and zero-point Energies -1173.270260 Eh
Sum of electronic and thermal Energies -1173.247470 Eh
Sum of electronic and thermal Enthalpies -1173.246525 Eh
Sum of electronic and thermal Free Energies -1173.322004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1207 0.7862 -0.0061 1.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3565 -161.5495 -168.1734 -3.0565 -2.5148 -4.2384

Report data Creative Commons License
This HTML file Creative Commons License