GENERAL INFO

Title: 000021797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1097.56530893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4325 -1.7336 0.7666 2.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0668 -153.2004 -145.9185 9.0581 1.0328 -4.3671

JOB |

Energies

Energy Value Units
SCF Done: -1097.56537397 Eh
Zero-point correction 0.465143 Eh
Thermal correction to Energy 0.490802 Eh
Thermal correction to Enthalpy 0.491746 Eh
Thermal correction to Gibbs Free Energy 0.407395 Eh
Sum of electronic and zero-point Energies -1097.100231 Eh
Sum of electronic and thermal Energies -1097.074572 Eh
Sum of electronic and thermal Enthalpies -1097.073628 Eh
Sum of electronic and thermal Free Energies -1097.157979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8589 -1.2858 0.7310 2.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4049 -147.9231 -146.2885 7.7110 2.3325 -3.7957

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