GENERAL INFO

Title: 000058158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -864.590139825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5565 -0.4760 1.5093 3.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2294 -102.1580 -117.0561 -4.9929 5.0902 2.0369

JOB |

Energies

Energy Value Units
SCF Done: -864.590140228 Eh
Zero-point correction 0.353200 Eh
Thermal correction to Energy 0.373433 Eh
Thermal correction to Enthalpy 0.374377 Eh
Thermal correction to Gibbs Free Energy 0.302106 Eh
Sum of electronic and zero-point Energies -864.236940 Eh
Sum of electronic and thermal Energies -864.216708 Eh
Sum of electronic and thermal Enthalpies -864.215763 Eh
Sum of electronic and thermal Free Energies -864.288035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4628 0.5501 -1.6887 3.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1300 -103.1715 -117.6041 5.1047 -6.1168 -0.4178

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