GENERAL INFO

Title: 000010521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 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: -1075.29660317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9097 -2.4786 2.0094 3.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1166 -138.9867 -151.6944 0.8617 2.9082 -0.9385

JOB |

Energies

Energy Value Units
SCF Done: -1075.29654205 Eh
Zero-point correction 0.430953 Eh
Thermal correction to Energy 0.456643 Eh
Thermal correction to Enthalpy 0.457587 Eh
Thermal correction to Gibbs Free Energy 0.373362 Eh
Sum of electronic and zero-point Energies -1074.865589 Eh
Sum of electronic and thermal Energies -1074.839900 Eh
Sum of electronic and thermal Enthalpies -1074.838955 Eh
Sum of electronic and thermal Free Energies -1074.923180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1731 -2.3942 -1.9752 3.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0243 -139.4298 -151.8226 -1.2611 -1.6841 1.2877

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