GENERAL INFO

Title: 000253038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158616
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: -1225.52584782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1342 -0.2976 -1.5822 1.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2007 -164.9291 -163.2395 1.6314 3.3146 -8.7127

JOB |

Energies

Energy Value Units
SCF Done: -1225.52594306 Eh
Zero-point correction 0.446937 Eh
Thermal correction to Energy 0.469675 Eh
Thermal correction to Enthalpy 0.470619 Eh
Thermal correction to Gibbs Free Energy 0.397170 Eh
Sum of electronic and zero-point Energies -1225.079006 Eh
Sum of electronic and thermal Energies -1225.056268 Eh
Sum of electronic and thermal Enthalpies -1225.055324 Eh
Sum of electronic and thermal Free Energies -1225.128773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0939 -0.3747 1.5685 1.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4308 -165.7064 -162.4961 -2.2659 3.6204 8.5990

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