GENERAL INFO

Title: 000218022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30N2O3
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: -1227.99640846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9137 -2.4616 -0.6422 2.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2042 -165.9844 -156.0288 -11.7827 11.8867 14.8381

JOB |

Energies

Energy Value Units
SCF Done: -1227.99631287 Eh
Zero-point correction 0.487147 Eh
Thermal correction to Energy 0.514864 Eh
Thermal correction to Enthalpy 0.515808 Eh
Thermal correction to Gibbs Free Energy 0.423682 Eh
Sum of electronic and zero-point Energies -1227.509166 Eh
Sum of electronic and thermal Energies -1227.481449 Eh
Sum of electronic and thermal Enthalpies -1227.480505 Eh
Sum of electronic and thermal Free Energies -1227.572631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1742 2.4104 -0.3406 2.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5307 -160.3131 -159.4352 -9.1170 -14.6956 -13.7795

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