GENERAL INFO

Title: 000018739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 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: -759.545828382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4530 1.5416 4.1915 4.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2050 -116.8181 -121.5091 10.6238 30.8440 -3.5189

JOB |

Energies

Energy Value Units
SCF Done: -759.545835923 Eh
Zero-point correction 0.484824 Eh
Thermal correction to Energy 0.509204 Eh
Thermal correction to Enthalpy 0.510148 Eh
Thermal correction to Gibbs Free Energy 0.427213 Eh
Sum of electronic and zero-point Energies -759.061012 Eh
Sum of electronic and thermal Energies -759.036632 Eh
Sum of electronic and thermal Enthalpies -759.035688 Eh
Sum of electronic and thermal Free Energies -759.118623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4720 -1.5478 -4.1871 4.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9047 -116.8744 -121.8295 -10.6845 -30.8684 -3.6485

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