GENERAL INFO

Title: 000043062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 34 N 2 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -737.039833182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2853 1.9401 1.4466 4.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
70.4220 -84.5631 -87.7916 3.7042 1.5514 0.7386

JOB |

Energies

Energy Value Units
SCF Done: -737.039813752 Eh
Zero-point correction 0.474157 Eh
Thermal correction to Energy 0.496192 Eh
Thermal correction to Enthalpy 0.497136 Eh
Thermal correction to Gibbs Free Energy 0.423378 Eh
Sum of electronic and zero-point Energies -736.565657 Eh
Sum of electronic and thermal Energies -736.543622 Eh
Sum of electronic and thermal Enthalpies -736.542678 Eh
Sum of electronic and thermal Free Energies -736.616436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2589 -1.6807 1.0621 4.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
70.3834 -84.6313 -87.9075 3.6050 -2.1815 -0.5290

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