GENERAL INFO

Title: 000192112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 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: -1170.71607900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.3770 3.6516 1.5287 20.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7960 -131.6690 -143.9139 20.6567 3.4116 -9.5680

JOB |

Energies

Energy Value Units
SCF Done: -1170.71597344 Eh
Zero-point correction 0.443343 Eh
Thermal correction to Energy 0.465420 Eh
Thermal correction to Enthalpy 0.466364 Eh
Thermal correction to Gibbs Free Energy 0.391819 Eh
Sum of electronic and zero-point Energies -1170.272630 Eh
Sum of electronic and thermal Energies -1170.250553 Eh
Sum of electronic and thermal Enthalpies -1170.249609 Eh
Sum of electronic and thermal Free Energies -1170.324154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.6216 0.4522 -1.5491 19.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9937 -129.4539 -149.9461 -6.2702 2.6374 3.2089

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