GENERAL INFO

Title: 000210631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29NO3
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: -1172.69894850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2214 -0.0660 -2.3196 3.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1303 -156.6068 -154.1489 1.2915 2.0543 -2.6081

JOB |

Energies

Energy Value Units
SCF Done: -1172.69883426 Eh
Zero-point correction 0.469194 Eh
Thermal correction to Energy 0.494098 Eh
Thermal correction to Enthalpy 0.495042 Eh
Thermal correction to Gibbs Free Energy 0.411118 Eh
Sum of electronic and zero-point Energies -1172.229640 Eh
Sum of electronic and thermal Energies -1172.204736 Eh
Sum of electronic and thermal Enthalpies -1172.203792 Eh
Sum of electronic and thermal Free Energies -1172.287716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4779 0.3154 1.8882 3.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4078 -152.9959 -158.0996 -1.4289 1.9272 2.4594

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