GENERAL INFO

Title: 000057160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 1 O 2
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: -790.699127669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9107 -0.8957 1.2407 3.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9146 -108.5904 -104.3699 -8.6159 5.2077 3.5664

JOB |

Energies

Energy Value Units
SCF Done: -790.699122969 Eh
Zero-point correction 0.373560 Eh
Thermal correction to Energy 0.393633 Eh
Thermal correction to Enthalpy 0.394577 Eh
Thermal correction to Gibbs Free Energy 0.322053 Eh
Sum of electronic and zero-point Energies -790.325563 Eh
Sum of electronic and thermal Energies -790.305490 Eh
Sum of electronic and thermal Enthalpies -790.304546 Eh
Sum of electronic and thermal Free Energies -790.377070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9906 -0.9644 -0.9707 3.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1687 -108.9201 -103.4118 9.0890 3.9757 -2.7576

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