GENERAL INFO

Title: 000239111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H29N3O
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: -1207.92013297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1064 2.0163 1.2325 3.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0373 -130.7790 -167.9499 -10.7514 -19.6272 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -1207.92003232 Eh
Zero-point correction 0.481377 Eh
Thermal correction to Energy 0.510808 Eh
Thermal correction to Enthalpy 0.511752 Eh
Thermal correction to Gibbs Free Energy 0.416236 Eh
Sum of electronic and zero-point Energies -1207.438655 Eh
Sum of electronic and thermal Energies -1207.409224 Eh
Sum of electronic and thermal Enthalpies -1207.408280 Eh
Sum of electronic and thermal Free Energies -1207.503796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2466 -1.8661 -1.2239 3.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4074 -129.1206 -168.2057 9.6677 19.2434 0.9766

Report data Creative Commons License
This HTML file Creative Commons License