GENERAL INFO

Title: 000096466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -999.214006519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2664 -1.9837 0.7980 3.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1906 -130.2699 -145.1313 -4.4757 -2.1815 2.5630

JOB |

Energies

Energy Value Units
SCF Done: -999.213938710 Eh
Zero-point correction 0.422747 Eh
Thermal correction to Energy 0.443922 Eh
Thermal correction to Enthalpy 0.444866 Eh
Thermal correction to Gibbs Free Energy 0.372093 Eh
Sum of electronic and zero-point Energies -998.791192 Eh
Sum of electronic and thermal Energies -998.770017 Eh
Sum of electronic and thermal Enthalpies -998.769073 Eh
Sum of electronic and thermal Free Energies -998.841846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4547 -1.7626 -0.7590 3.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4761 -131.6369 -144.9466 4.6665 -2.2845 -2.5935

Report data Creative Commons License
This HTML file Creative Commons License