GENERAL INFO

Title: 000209910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 N 1 O 2
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: -1172.53763394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1753 -0.2160 0.2359 0.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5332 -154.2249 -162.4995 -1.6463 -3.0344 -2.0803

JOB |

Energies

Energy Value Units
SCF Done: -1172.53757865 Eh
Zero-point correction 0.452007 Eh
Thermal correction to Energy 0.479574 Eh
Thermal correction to Enthalpy 0.480518 Eh
Thermal correction to Gibbs Free Energy 0.390978 Eh
Sum of electronic and zero-point Energies -1172.085572 Eh
Sum of electronic and thermal Energies -1172.058005 Eh
Sum of electronic and thermal Enthalpies -1172.057061 Eh
Sum of electronic and thermal Free Energies -1172.146600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1651 -0.1991 -0.2574 0.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6951 -154.6728 -161.9613 1.9139 -3.3079 2.6170

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