GENERAL INFO

Title: 000210862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N2O3
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: -1226.78480283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4475 -2.1880 1.4260 2.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9103 -174.9956 -154.3920 7.1937 -2.1675 2.0650

JOB |

Energies

Energy Value Units
SCF Done: -1226.78489261 Eh
Zero-point correction 0.463663 Eh
Thermal correction to Energy 0.490719 Eh
Thermal correction to Enthalpy 0.491663 Eh
Thermal correction to Gibbs Free Energy 0.404144 Eh
Sum of electronic and zero-point Energies -1226.321229 Eh
Sum of electronic and thermal Energies -1226.294174 Eh
Sum of electronic and thermal Enthalpies -1226.293229 Eh
Sum of electronic and thermal Free Energies -1226.380749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2592 -1.8660 -1.8635 2.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0080 -154.8294 -173.6861 6.4813 5.8035 -5.1821

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