GENERAL INFO

Title: 000264985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27NO
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: -1059.26706018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8002 1.1413 0.5906 1.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6354 -146.1274 -150.6040 2.5433 6.7038 -0.9085

JOB |

Energies

Energy Value Units
SCF Done: -1059.26696942 Eh
Zero-point correction 0.443076 Eh
Thermal correction to Energy 0.467854 Eh
Thermal correction to Enthalpy 0.468798 Eh
Thermal correction to Gibbs Free Energy 0.387051 Eh
Sum of electronic and zero-point Energies -1058.823893 Eh
Sum of electronic and thermal Energies -1058.799115 Eh
Sum of electronic and thermal Enthalpies -1058.798171 Eh
Sum of electronic and thermal Free Energies -1058.879918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8328 -1.1031 -0.6185 1.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7689 -145.9473 -150.9521 -2.9726 -6.5213 -0.6669

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