GENERAL INFO

Title: 000103570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -847.255428619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0831 -7.7355 -2.7224 8.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9372 -143.2520 -115.9719 16.8474 2.3416 -9.4475

JOB |

Energies

Energy Value Units
SCF Done: -847.255525639 Eh
Zero-point correction 0.413495 Eh
Thermal correction to Energy 0.436121 Eh
Thermal correction to Enthalpy 0.437065 Eh
Thermal correction to Gibbs Free Energy 0.357631 Eh
Sum of electronic and zero-point Energies -846.842031 Eh
Sum of electronic and thermal Energies -846.819405 Eh
Sum of electronic and thermal Enthalpies -846.818461 Eh
Sum of electronic and thermal Free Energies -846.897894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0974 8.0015 2.7482 8.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1787 -151.3874 -116.0987 -10.4660 -0.1855 -10.2973

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