GENERAL INFO

Title: 000065810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1 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: -1096.34457351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1959 1.3141 -1.8670 2.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3184 -147.3531 -154.4195 1.6350 -7.9273 0.3975

JOB |

Energies

Energy Value Units
SCF Done: -1096.34459441 Eh
Zero-point correction 0.444610 Eh
Thermal correction to Energy 0.467821 Eh
Thermal correction to Enthalpy 0.468765 Eh
Thermal correction to Gibbs Free Energy 0.388903 Eh
Sum of electronic and zero-point Energies -1095.899985 Eh
Sum of electronic and thermal Energies -1095.876773 Eh
Sum of electronic and thermal Enthalpies -1095.875829 Eh
Sum of electronic and thermal Free Energies -1095.955691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2020 -1.3988 -1.8037 2.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3470 -147.4483 -154.3801 1.6911 7.3714 -0.7286

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