GENERAL INFO

Title: 000275976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31NO4
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: -1249.06690987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5731 -8.7891 0.3449 9.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1711 -171.9755 -172.1720 -39.2522 11.3866 0.0417

JOB |

Energies

Energy Value Units
SCF Done: -1249.06678331 Eh
Zero-point correction 0.491949 Eh
Thermal correction to Energy 0.520963 Eh
Thermal correction to Enthalpy 0.521907 Eh
Thermal correction to Gibbs Free Energy 0.426774 Eh
Sum of electronic and zero-point Energies -1248.574834 Eh
Sum of electronic and thermal Energies -1248.545820 Eh
Sum of electronic and thermal Enthalpies -1248.544876 Eh
Sum of electronic and thermal Free Energies -1248.640010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5800 -8.7659 0.6948 9.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7588 -172.1027 -172.1486 44.4648 6.5620 0.2818

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