GENERAL INFO

Title: 000039023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24675
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: -1075.53227924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5300 2.5925 -0.5668 2.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3511 -151.4468 -154.8482 -10.3523 -3.7848 -0.9605

JOB |

Energies

Energy Value Units
SCF Done: -1075.53225781 Eh
Zero-point correction 0.446741 Eh
Thermal correction to Energy 0.472646 Eh
Thermal correction to Enthalpy 0.473590 Eh
Thermal correction to Gibbs Free Energy 0.389141 Eh
Sum of electronic and zero-point Energies -1075.085516 Eh
Sum of electronic and thermal Energies -1075.059612 Eh
Sum of electronic and thermal Enthalpies -1075.058668 Eh
Sum of electronic and thermal Free Energies -1075.143117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7103 2.5839 0.3818 2.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2354 -153.5272 -154.9179 7.3172 -4.2552 1.2831

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