GENERAL INFO

Title: 000017997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: -1173.87551358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9921 -0.0861 0.8380 2.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3750 -156.9421 -157.0533 4.2937 0.9443 3.8582

JOB |

Energies

Energy Value Units
SCF Done: -1173.87527352 Eh
Zero-point correction 0.488713 Eh
Thermal correction to Energy 0.516387 Eh
Thermal correction to Enthalpy 0.517331 Eh
Thermal correction to Gibbs Free Energy 0.428495 Eh
Sum of electronic and zero-point Energies -1173.386560 Eh
Sum of electronic and thermal Energies -1173.358886 Eh
Sum of electronic and thermal Enthalpies -1173.357942 Eh
Sum of electronic and thermal Free Energies -1173.446778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1377 0.2955 0.1567 2.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0046 -155.9185 -155.4201 -4.2097 1.4442 -5.0998

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