GENERAL INFO

Title: 000103150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 N 1 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: -834.741402087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3636 -0.4441 -1.3477 2.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7921 -120.4752 -115.3005 0.5609 -5.2678 -2.5311

JOB |

Energies

Energy Value Units
SCF Done: -834.741460380 Eh
Zero-point correction 0.487966 Eh
Thermal correction to Energy 0.513573 Eh
Thermal correction to Enthalpy 0.514517 Eh
Thermal correction to Gibbs Free Energy 0.429369 Eh
Sum of electronic and zero-point Energies -834.253494 Eh
Sum of electronic and thermal Energies -834.227888 Eh
Sum of electronic and thermal Enthalpies -834.226944 Eh
Sum of electronic and thermal Free Energies -834.312091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3733 0.4917 -1.3133 2.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9125 -120.8313 -115.0534 0.5817 5.4225 2.1084

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