GENERAL INFO

Title: 000203220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 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: -1150.24623062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0813 -2.3263 0.5452 2.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3133 -139.3861 -161.3215 -4.8791 -2.5155 -11.9296

JOB |

Energies

Energy Value Units
SCF Done: -1150.24620002 Eh
Zero-point correction 0.425029 Eh
Thermal correction to Energy 0.448830 Eh
Thermal correction to Enthalpy 0.449774 Eh
Thermal correction to Gibbs Free Energy 0.369301 Eh
Sum of electronic and zero-point Energies -1149.821172 Eh
Sum of electronic and thermal Energies -1149.797370 Eh
Sum of electronic and thermal Enthalpies -1149.796426 Eh
Sum of electronic and thermal Free Energies -1149.876899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9521 -2.4403 -0.1119 2.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7336 -135.5726 -166.1271 -5.5622 -3.3013 -5.7551

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