GENERAL INFO

Title: 000045207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 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: -1075.48914943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3527 1.6047 0.5698 2.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2016 -142.3199 -141.8349 -4.3432 2.5368 2.7160

JOB |

Energies

Energy Value Units
SCF Done: -1075.48904088 Eh
Zero-point correction 0.449819 Eh
Thermal correction to Energy 0.473220 Eh
Thermal correction to Enthalpy 0.474164 Eh
Thermal correction to Gibbs Free Energy 0.392272 Eh
Sum of electronic and zero-point Energies -1075.039222 Eh
Sum of electronic and thermal Energies -1075.015821 Eh
Sum of electronic and thermal Enthalpies -1075.014876 Eh
Sum of electronic and thermal Free Energies -1075.096769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3543 1.6910 -0.1987 2.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4208 -141.0830 -143.0820 4.1654 3.5193 -2.5349

Report data Creative Commons License
This HTML file Creative Commons License