GENERAL INFO

Title: 000057310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -903.891987688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1766 4.5702 1.0886 5.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1561 -119.5434 -122.6998 7.0965 4.6107 2.0853

JOB |

Energies

Energy Value Units
SCF Done: -903.891953849 Eh
Zero-point correction 0.379434 Eh
Thermal correction to Energy 0.403110 Eh
Thermal correction to Enthalpy 0.404055 Eh
Thermal correction to Gibbs Free Energy 0.322904 Eh
Sum of electronic and zero-point Energies -903.512520 Eh
Sum of electronic and thermal Energies -903.488843 Eh
Sum of electronic and thermal Enthalpies -903.487899 Eh
Sum of electronic and thermal Free Energies -903.569049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9606 3.9302 1.0147 5.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7824 -120.6966 -122.4894 3.4624 4.8791 2.2952

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