GENERAL INFO

Title: 000144238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 O 1
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: -1076.48402795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1008 -0.7743 -1.7268 8.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8894 -158.6978 -148.8025 3.7949 1.5552 3.7659

JOB |

Energies

Energy Value Units
SCF Done: -1076.48405841 Eh
Zero-point correction 0.451860 Eh
Thermal correction to Energy 0.478859 Eh
Thermal correction to Enthalpy 0.479803 Eh
Thermal correction to Gibbs Free Energy 0.389610 Eh
Sum of electronic and zero-point Energies -1076.032198 Eh
Sum of electronic and thermal Energies -1076.005200 Eh
Sum of electronic and thermal Enthalpies -1076.004255 Eh
Sum of electronic and thermal Free Energies -1076.094449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0935 -1.8805 -0.4125 8.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.4909 -147.9770 -159.6215 2.3727 -4.6848 2.5672

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