GENERAL INFO

Title: 000188231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 5
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: -1014.92551690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3465 3.4955 1.7689 3.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6277 -110.8185 -129.8424 6.4090 -6.3855 4.4113

JOB |

Energies

Energy Value Units
SCF Done: -1014.92551302 Eh
Zero-point correction 0.360358 Eh
Thermal correction to Energy 0.384827 Eh
Thermal correction to Enthalpy 0.385771 Eh
Thermal correction to Gibbs Free Energy 0.302328 Eh
Sum of electronic and zero-point Energies -1014.565155 Eh
Sum of electronic and thermal Energies -1014.540686 Eh
Sum of electronic and thermal Enthalpies -1014.539742 Eh
Sum of electronic and thermal Free Energies -1014.623185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5589 3.7154 1.1638 3.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1951 -108.4380 -130.4945 4.5232 -7.7129 -0.6109

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