GENERAL INFO

Title: 000211123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26N2O3
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: -1225.58305292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6438 0.7251 3.1125 3.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3306 -162.2853 -161.1007 11.0558 -13.2813 -2.3128

JOB |

Energies

Energy Value Units
SCF Done: -1225.58302544 Eh
Zero-point correction 0.442218 Eh
Thermal correction to Energy 0.468119 Eh
Thermal correction to Enthalpy 0.469063 Eh
Thermal correction to Gibbs Free Energy 0.383714 Eh
Sum of electronic and zero-point Energies -1225.140807 Eh
Sum of electronic and thermal Energies -1225.114907 Eh
Sum of electronic and thermal Enthalpies -1225.113963 Eh
Sum of electronic and thermal Free Energies -1225.199311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6515 1.8461 -2.6040 3.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9771 -163.8549 -159.5605 -5.1382 -16.6508 1.2107

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