GENERAL INFO

Title: 000299370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H29NO3
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: -1210.77240783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5170 -1.3224 -0.3884 3.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1604 -158.7035 -163.1422 -0.2083 1.3750 1.4243

JOB |

Energies

Energy Value Units
SCF Done: -1210.77224642 Eh
Zero-point correction 0.478604 Eh
Thermal correction to Energy 0.502912 Eh
Thermal correction to Enthalpy 0.503856 Eh
Thermal correction to Gibbs Free Energy 0.422889 Eh
Sum of electronic and zero-point Energies -1210.293643 Eh
Sum of electronic and thermal Energies -1210.269334 Eh
Sum of electronic and thermal Enthalpies -1210.268390 Eh
Sum of electronic and thermal Free Energies -1210.349357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5436 1.0513 0.7802 3.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7276 -160.7430 -161.1516 1.0549 -0.3800 2.7030

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