GENERAL INFO

Title: 000055707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37052
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: -1075.54938701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8366 1.2619 5.4011 7.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1017 -143.1943 -153.5571 -0.3241 12.0457 -4.6647

JOB |

Energies

Energy Value Units
SCF Done: -1075.54940653 Eh
Zero-point correction 0.447245 Eh
Thermal correction to Energy 0.472870 Eh
Thermal correction to Enthalpy 0.473814 Eh
Thermal correction to Gibbs Free Energy 0.387922 Eh
Sum of electronic and zero-point Energies -1075.102161 Eh
Sum of electronic and thermal Energies -1075.076536 Eh
Sum of electronic and thermal Enthalpies -1075.075592 Eh
Sum of electronic and thermal Free Energies -1075.161484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1458 -0.6665 -5.2179 7.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8275 -142.6189 -155.3670 4.1900 8.4553 -2.3715

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