GENERAL INFO

Title: 000260674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159408
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: -1322.98580475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8889 -3.8851 -3.1109 5.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3624 -152.5217 -159.8646 -5.1969 5.6264 1.3685

JOB |

Energies

Energy Value Units
SCF Done: -1322.98584363 Eh
Zero-point correction 0.476736 Eh
Thermal correction to Energy 0.506065 Eh
Thermal correction to Enthalpy 0.507009 Eh
Thermal correction to Gibbs Free Energy 0.412568 Eh
Sum of electronic and zero-point Energies -1322.509108 Eh
Sum of electronic and thermal Energies -1322.479778 Eh
Sum of electronic and thermal Enthalpies -1322.478834 Eh
Sum of electronic and thermal Free Energies -1322.573275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4008 -5.4504 -1.2049 5.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8286 -160.1986 -157.5962 8.4916 1.4902 -4.6489

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