GENERAL INFO

Title: 000133417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 1 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: -1058.06696763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2719 0.0539 0.9055 2.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9184 -149.9886 -148.7340 0.5497 1.7045 3.9261

JOB |

Energies

Energy Value Units
SCF Done: -1058.06696364 Eh
Zero-point correction 0.421718 Eh
Thermal correction to Energy 0.446494 Eh
Thermal correction to Enthalpy 0.447438 Eh
Thermal correction to Gibbs Free Energy 0.365067 Eh
Sum of electronic and zero-point Energies -1057.645246 Eh
Sum of electronic and thermal Energies -1057.620470 Eh
Sum of electronic and thermal Enthalpies -1057.619526 Eh
Sum of electronic and thermal Free Energies -1057.701896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2503 -0.0947 -0.9544 2.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0750 -150.8883 -147.5707 -2.4876 -1.9539 3.6165

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