GENERAL INFO

Title: 000133970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -873.779982012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5961 -1.7846 -1.4028 2.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1558 -130.1492 -134.1403 -0.5414 -0.3787 -1.4984

JOB |

Energies

Energy Value Units
SCF Done: -873.780078406 Eh
Zero-point correction 0.510511 Eh
Thermal correction to Energy 0.531898 Eh
Thermal correction to Enthalpy 0.532843 Eh
Thermal correction to Gibbs Free Energy 0.460795 Eh
Sum of electronic and zero-point Energies -873.269567 Eh
Sum of electronic and thermal Energies -873.248180 Eh
Sum of electronic and thermal Enthalpies -873.247236 Eh
Sum of electronic and thermal Free Energies -873.319284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5691 -1.8855 -1.2752 2.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1341 -130.4414 -133.8562 -0.5224 -0.2239 -1.7706

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