GENERAL INFO

Title: 000216128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H29NO2
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: -1135.59997101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4671 1.3842 1.7251 2.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9951 -157.9970 -155.6702 -7.7781 -3.9687 -4.4524

JOB |

Energies

Energy Value Units
SCF Done: -1135.59990083 Eh
Zero-point correction 0.470293 Eh
Thermal correction to Energy 0.496243 Eh
Thermal correction to Enthalpy 0.497188 Eh
Thermal correction to Gibbs Free Energy 0.409697 Eh
Sum of electronic and zero-point Energies -1135.129608 Eh
Sum of electronic and thermal Energies -1135.103657 Eh
Sum of electronic and thermal Enthalpies -1135.102713 Eh
Sum of electronic and thermal Free Energies -1135.190204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3927 1.6084 -1.5864 2.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6086 -159.3988 -154.8948 7.0657 -2.8691 4.1716

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