GENERAL INFO

Title: 000101826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 31 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1250.03577263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0428 -0.8788 -1.8364 4.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.2725 -171.4345 -178.4559 -3.9239 -23.9311 5.5194

JOB |

Energies

Energy Value Units
SCF Done: -1250.03578674 Eh
Zero-point correction 0.507111 Eh
Thermal correction to Energy 0.533330 Eh
Thermal correction to Enthalpy 0.534275 Eh
Thermal correction to Gibbs Free Energy 0.450115 Eh
Sum of electronic and zero-point Energies -1249.528676 Eh
Sum of electronic and thermal Energies -1249.502456 Eh
Sum of electronic and thermal Enthalpies -1249.501512 Eh
Sum of electronic and thermal Free Energies -1249.585672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0397 1.0524 1.7516 4.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6224 -170.4843 -179.4692 6.0785 23.4049 4.7454

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