GENERAL INFO

Title: 000059795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 3 O 1
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: -1169.79394030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1531 0.8578 -2.1359 3.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4406 -158.3082 -168.7574 -7.6799 6.6753 4.0693

JOB |

Energies

Energy Value Units
SCF Done: -1169.79381789 Eh
Zero-point correction 0.478015 Eh
Thermal correction to Energy 0.503680 Eh
Thermal correction to Enthalpy 0.504625 Eh
Thermal correction to Gibbs Free Energy 0.416210 Eh
Sum of electronic and zero-point Energies -1169.315803 Eh
Sum of electronic and thermal Energies -1169.290138 Eh
Sum of electronic and thermal Enthalpies -1169.289193 Eh
Sum of electronic and thermal Free Energies -1169.377607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0515 -1.0515 2.1951 3.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7406 -159.5334 -169.1585 7.4896 -6.6429 4.6485

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