GENERAL INFO

Title: 000003095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 1 O 3
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: -1209.56855276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0389 -0.6638 1.2906 1.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6956 -156.4994 -165.6917 -6.2933 8.0367 -2.5631

JOB |

Energies

Energy Value Units
SCF Done: -1209.56847426 Eh
Zero-point correction 0.451456 Eh
Thermal correction to Energy 0.478691 Eh
Thermal correction to Enthalpy 0.479635 Eh
Thermal correction to Gibbs Free Energy 0.394387 Eh
Sum of electronic and zero-point Energies -1209.117018 Eh
Sum of electronic and thermal Energies -1209.089784 Eh
Sum of electronic and thermal Enthalpies -1209.088839 Eh
Sum of electronic and thermal Free Energies -1209.174087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0450 -0.9278 1.1096 1.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7554 -155.6840 -166.2632 -7.8236 6.3984 -0.4474

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