GENERAL INFO

Title: 000047242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 38 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: -815.544343643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6662 -2.3054 -1.4366 10.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
71.0881 -90.3424 -100.7248 20.0509 1.0605 0.2702

JOB |

Energies

Energy Value Units
SCF Done: -815.544268399 Eh
Zero-point correction 0.530170 Eh
Thermal correction to Energy 0.555888 Eh
Thermal correction to Enthalpy 0.556832 Eh
Thermal correction to Gibbs Free Energy 0.473092 Eh
Sum of electronic and zero-point Energies -815.014098 Eh
Sum of electronic and thermal Energies -814.988380 Eh
Sum of electronic and thermal Enthalpies -814.987436 Eh
Sum of electronic and thermal Free Energies -815.071177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4258 -2.0792 1.0347 9.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
71.1143 -90.9528 -100.8278 -18.6591 -0.1330 0.3094

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