GENERAL INFO

Title: 000031524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 33 N 1 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: -1100.90853614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6971 1.4407 1.4317 2.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7461 -160.0097 -155.6850 2.1297 -0.5639 -0.4150

JOB |

Energies

Energy Value Units
SCF Done: -1100.90840146 Eh
Zero-point correction 0.519474 Eh
Thermal correction to Energy 0.543999 Eh
Thermal correction to Enthalpy 0.544944 Eh
Thermal correction to Gibbs Free Energy 0.464970 Eh
Sum of electronic and zero-point Energies -1100.388927 Eh
Sum of electronic and thermal Energies -1100.364402 Eh
Sum of electronic and thermal Enthalpies -1100.363458 Eh
Sum of electronic and thermal Free Energies -1100.443431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5046 2.1570 -0.2915 2.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5675 -158.7818 -156.6331 -1.0039 -1.8067 -1.6968

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