GENERAL INFO

Title: 000206341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H32N2O3
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: -1229.16518691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1889 1.8254 0.7488 2.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7038 -169.0648 -161.8286 -16.8488 3.8774 -7.8294

JOB |

Energies

Energy Value Units
SCF Done: -1229.16510022 Eh
Zero-point correction 0.507326 Eh
Thermal correction to Energy 0.536136 Eh
Thermal correction to Enthalpy 0.537080 Eh
Thermal correction to Gibbs Free Energy 0.444037 Eh
Sum of electronic and zero-point Energies -1228.657774 Eh
Sum of electronic and thermal Energies -1228.628964 Eh
Sum of electronic and thermal Enthalpies -1228.628020 Eh
Sum of electronic and thermal Free Energies -1228.721063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1460 -2.0179 0.0972 2.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1149 -173.7945 -158.4622 14.3821 -11.3612 -2.0904

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