GENERAL INFO

Title: 000199087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29NO5
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: -1322.96213403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6733 -4.9859 0.4397 5.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4632 -168.9280 -164.3755 -16.5825 -14.9758 2.6591

JOB |

Energies

Energy Value Units
SCF Done: -1322.96210772 Eh
Zero-point correction 0.477218 Eh
Thermal correction to Energy 0.506514 Eh
Thermal correction to Enthalpy 0.507458 Eh
Thermal correction to Gibbs Free Energy 0.411979 Eh
Sum of electronic and zero-point Energies -1322.484890 Eh
Sum of electronic and thermal Energies -1322.455593 Eh
Sum of electronic and thermal Enthalpies -1322.454649 Eh
Sum of electronic and thermal Free Energies -1322.550129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6022 4.9825 0.5651 5.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2843 -168.2879 -164.1850 -16.3773 14.5781 -2.9595

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