GENERAL INFO

Title: 000055236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 O 2
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: -1151.64994672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7665 -4.1856 2.3008 4.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5551 -165.5610 -152.3779 10.5254 -20.6928 13.4492

JOB |

Energies

Energy Value Units
SCF Done: -1151.64999440 Eh
Zero-point correction 0.463438 Eh
Thermal correction to Energy 0.487731 Eh
Thermal correction to Enthalpy 0.488675 Eh
Thermal correction to Gibbs Free Energy 0.405921 Eh
Sum of electronic and zero-point Energies -1151.186556 Eh
Sum of electronic and thermal Energies -1151.162263 Eh
Sum of electronic and thermal Enthalpies -1151.161319 Eh
Sum of electronic and thermal Free Energies -1151.244074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9217 4.2199 2.1772 4.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2787 -165.4664 -154.1947 9.8695 22.6955 -12.2872

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