GENERAL INFO

Title: 000004631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4812
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: -864.614727079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2910 1.7206 1.2516 2.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7498 -105.0309 -119.9083 1.0915 6.5651 -3.2568

JOB |

Energies

Energy Value Units
SCF Done: -864.614640561 Eh
Zero-point correction 0.352835 Eh
Thermal correction to Energy 0.374246 Eh
Thermal correction to Enthalpy 0.375190 Eh
Thermal correction to Gibbs Free Energy 0.300451 Eh
Sum of electronic and zero-point Energies -864.261805 Eh
Sum of electronic and thermal Energies -864.240395 Eh
Sum of electronic and thermal Enthalpies -864.239451 Eh
Sum of electronic and thermal Free Energies -864.314189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4761 1.7927 -0.8949 2.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2115 -106.6817 -118.3015 -3.9339 5.6377 5.7993

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