GENERAL INFO

Title: 000051033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 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: -1210.54368606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8579 0.8018 -3.3165 6.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9020 -169.6525 -170.6873 9.6493 -20.6254 4.2305

JOB |

Energies

Energy Value Units
SCF Done: -1210.54368029 Eh
Zero-point correction 0.457747 Eh
Thermal correction to Energy 0.485676 Eh
Thermal correction to Enthalpy 0.486621 Eh
Thermal correction to Gibbs Free Energy 0.395341 Eh
Sum of electronic and zero-point Energies -1210.085933 Eh
Sum of electronic and thermal Energies -1210.058004 Eh
Sum of electronic and thermal Enthalpies -1210.057060 Eh
Sum of electronic and thermal Free Energies -1210.148339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6861 3.1899 -1.8588 6.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9138 -168.0557 -172.9760 -15.2735 14.9033 4.5487

Report data Creative Commons License
This HTML file Creative Commons License