GENERAL INFO

Title: 000043381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 30 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: -1228.92835369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3563 -5.5359 0.6631 6.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0970 -182.9631 -158.9293 16.0749 -0.2933 3.8615

JOB |

Energies

Energy Value Units
SCF Done: -1228.92836892 Eh
Zero-point correction 0.492893 Eh
Thermal correction to Energy 0.520597 Eh
Thermal correction to Enthalpy 0.521541 Eh
Thermal correction to Gibbs Free Energy 0.430773 Eh
Sum of electronic and zero-point Energies -1228.435476 Eh
Sum of electronic and thermal Energies -1228.407772 Eh
Sum of electronic and thermal Enthalpies -1228.406828 Eh
Sum of electronic and thermal Free Energies -1228.497596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2751 5.5081 1.0609 6.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7094 -182.1229 -159.1197 -15.6114 -4.5498 -4.2170

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