GENERAL INFO

Title: 000060178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 1 O 1
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: -715.585672019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2418 1.2156 0.8404 2.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2751 -103.2609 -104.3423 -0.0456 1.2804 2.4423

JOB |

Energies

Energy Value Units
SCF Done: -715.585726610 Eh
Zero-point correction 0.369070 Eh
Thermal correction to Energy 0.389071 Eh
Thermal correction to Enthalpy 0.390015 Eh
Thermal correction to Gibbs Free Energy 0.317554 Eh
Sum of electronic and zero-point Energies -715.216657 Eh
Sum of electronic and thermal Energies -715.196655 Eh
Sum of electronic and thermal Enthalpies -715.195711 Eh
Sum of electronic and thermal Free Energies -715.268173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2316 -1.4920 -0.0475 2.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0607 -101.5169 -106.2437 -0.1728 -1.3677 0.7121

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