GENERAL INFO

Title: 000042709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1056.10753395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2444 -2.5449 3.3691 4.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8238 -134.4272 -139.1417 0.4898 6.9364 -6.7991

JOB |

Energies

Energy Value Units
SCF Done: -1056.10751669 Eh
Zero-point correction 0.404639 Eh
Thermal correction to Energy 0.429726 Eh
Thermal correction to Enthalpy 0.430670 Eh
Thermal correction to Gibbs Free Energy 0.347482 Eh
Sum of electronic and zero-point Energies -1055.702878 Eh
Sum of electronic and thermal Energies -1055.677791 Eh
Sum of electronic and thermal Enthalpies -1055.676847 Eh
Sum of electronic and thermal Free Energies -1055.760035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4748 4.0516 2.0664 4.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6818 -129.7427 -143.3021 -1.3985 -7.3387 1.8801

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