GENERAL INFO

Title: 000267107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H29NO2
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: -1287.88611310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2044 1.2609 1.3986 2.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8250 -162.6447 -178.5553 -2.5715 -6.1882 4.7364

JOB |

Energies

Energy Value Units
SCF Done: -1287.88608244 Eh
Zero-point correction 0.493093 Eh
Thermal correction to Energy 0.521916 Eh
Thermal correction to Enthalpy 0.522860 Eh
Thermal correction to Gibbs Free Energy 0.431641 Eh
Sum of electronic and zero-point Energies -1287.392990 Eh
Sum of electronic and thermal Energies -1287.364167 Eh
Sum of electronic and thermal Enthalpies -1287.363222 Eh
Sum of electronic and thermal Free Energies -1287.454442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3071 1.2653 1.2150 2.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9953 -162.3603 -179.5943 -3.4126 -6.0146 3.8373

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