GENERAL INFO

Title: 000214043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128178
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: -1229.13164759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1704 2.0734 -0.6592 3.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8987 -158.4101 -160.5807 5.1231 -9.9235 -6.0561

JOB |

Energies

Energy Value Units
SCF Done: -1229.13170746 Eh
Zero-point correction 0.508669 Eh
Thermal correction to Energy 0.536741 Eh
Thermal correction to Enthalpy 0.537686 Eh
Thermal correction to Gibbs Free Energy 0.446216 Eh
Sum of electronic and zero-point Energies -1228.623038 Eh
Sum of electronic and thermal Energies -1228.594966 Eh
Sum of electronic and thermal Enthalpies -1228.594022 Eh
Sum of electronic and thermal Free Energies -1228.685491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9161 2.3880 -0.2643 3.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6215 -157.4448 -164.4228 9.5290 -9.4862 -3.4604

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