GENERAL INFO

Title: 000045962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -845.193979002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1315 -4.4447 0.6525 10.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.8777 -95.7972 -109.2894 10.2685 2.9254 -2.5532

JOB |

Energies

Energy Value Units
SCF Done: -845.193918076 Eh
Zero-point correction 0.379856 Eh
Thermal correction to Energy 0.400948 Eh
Thermal correction to Enthalpy 0.401892 Eh
Thermal correction to Gibbs Free Energy 0.330765 Eh
Sum of electronic and zero-point Energies -844.814062 Eh
Sum of electronic and thermal Energies -844.792970 Eh
Sum of electronic and thermal Enthalpies -844.792026 Eh
Sum of electronic and thermal Free Energies -844.863153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3805 -4.1679 0.0348 10.2648

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0673 -95.4964 -110.0235 2.8918 0.2467 0.0997

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