GENERAL INFO

Title: 000288969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27NO
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: -1021.22947223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6717 0.8178 2.6346 3.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7881 -149.0935 -141.3998 4.8005 1.5349 -3.6821

JOB |

Energies

Energy Value Units
SCF Done: -1021.22940582 Eh
Zero-point correction 0.436634 Eh
Thermal correction to Energy 0.461043 Eh
Thermal correction to Enthalpy 0.461987 Eh
Thermal correction to Gibbs Free Energy 0.382055 Eh
Sum of electronic and zero-point Energies -1020.792772 Eh
Sum of electronic and thermal Energies -1020.768363 Eh
Sum of electronic and thermal Enthalpies -1020.767419 Eh
Sum of electronic and thermal Free Energies -1020.847351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5143 0.8267 2.7824 3.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8740 -151.6428 -140.2830 -0.5288 0.7887 0.6731

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