GENERAL INFO

Title: 000238691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25NO
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: -1058.07266376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2055 -3.4426 -3.7708 6.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5309 -138.1281 -150.1811 4.2205 -1.7959 -0.1591

JOB |

Energies

Energy Value Units
SCF Done: -1058.07260387 Eh
Zero-point correction 0.421618 Eh
Thermal correction to Energy 0.445403 Eh
Thermal correction to Enthalpy 0.446348 Eh
Thermal correction to Gibbs Free Energy 0.367548 Eh
Sum of electronic and zero-point Energies -1057.650986 Eh
Sum of electronic and thermal Energies -1057.627200 Eh
Sum of electronic and thermal Enthalpies -1057.626256 Eh
Sum of electronic and thermal Free Energies -1057.705056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9848 2.2858 -3.9047 6.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1649 -141.3231 -150.1443 6.4851 1.6750 -0.6272

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