GENERAL INFO

Title: 000120855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 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: -918.784526449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0073 0.0328 0.6526 2.1110

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2473 -124.9976 -115.8590 -1.0089 -7.9652 -3.7561

JOB |

Energies

Energy Value Units
SCF Done: -918.784523233 Eh
Zero-point correction 0.352870 Eh
Thermal correction to Energy 0.372656 Eh
Thermal correction to Enthalpy 0.373600 Eh
Thermal correction to Gibbs Free Energy 0.301077 Eh
Sum of electronic and zero-point Energies -918.431653 Eh
Sum of electronic and thermal Energies -918.411867 Eh
Sum of electronic and thermal Enthalpies -918.410923 Eh
Sum of electronic and thermal Free Energies -918.483447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0232 0.0071 0.6026 2.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6451 -125.0128 -115.3734 -1.5983 -8.4855 -3.5547

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