GENERAL INFO

Title: 000298425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187592
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: -1210.75370174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9538 0.9097 0.5887 4.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2034 -154.5055 -164.2060 -1.0839 1.0005 -4.0835

JOB |

Energies

Energy Value Units
SCF Done: -1210.75356275 Eh
Zero-point correction 0.475897 Eh
Thermal correction to Energy 0.502160 Eh
Thermal correction to Enthalpy 0.503104 Eh
Thermal correction to Gibbs Free Energy 0.415258 Eh
Sum of electronic and zero-point Energies -1210.277665 Eh
Sum of electronic and thermal Energies -1210.251402 Eh
Sum of electronic and thermal Enthalpies -1210.250458 Eh
Sum of electronic and thermal Free Energies -1210.338304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8208 1.3272 0.6710 4.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2098 -154.5910 -164.5591 -1.6037 1.3741 -3.4900

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