GENERAL INFO

Title: 000213215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25NO
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: -1020.01203583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7982 -0.8632 -0.7881 1.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7342 -137.4453 -139.8617 2.9860 -0.2445 -2.2391

JOB |

Energies

Energy Value Units
SCF Done: -1020.01188171 Eh
Zero-point correction 0.416539 Eh
Thermal correction to Energy 0.439564 Eh
Thermal correction to Enthalpy 0.440508 Eh
Thermal correction to Gibbs Free Energy 0.361475 Eh
Sum of electronic and zero-point Energies -1019.595343 Eh
Sum of electronic and thermal Energies -1019.572318 Eh
Sum of electronic and thermal Enthalpies -1019.571373 Eh
Sum of electronic and thermal Free Energies -1019.650406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0989 -0.0622 -0.8912 1.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6073 -135.7247 -140.8482 -0.8954 0.3233 -1.0281

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