GENERAL INFO

Title: 000192996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 1 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1171.89691120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.9443 -3.8022 4.3173 18.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5944 -129.6944 -134.3011 29.5976 -19.0305 -14.9565

JOB |

Energies

Energy Value Units
SCF Done: -1171.89675334 Eh
Zero-point correction 0.463435 Eh
Thermal correction to Energy 0.488143 Eh
Thermal correction to Enthalpy 0.489087 Eh
Thermal correction to Gibbs Free Energy 0.405801 Eh
Sum of electronic and zero-point Energies -1171.433318 Eh
Sum of electronic and thermal Energies -1171.408610 Eh
Sum of electronic and thermal Enthalpies -1171.407666 Eh
Sum of electronic and thermal Free Energies -1171.490953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.8139 -0.5932 -3.5848 18.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0504 -136.5532 -147.1166 -6.7568 3.5420 2.6707

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