GENERAL INFO

Title: 000211979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H31NO2
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: -946.514430595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1889 1.6228 -0.6111 2.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4849 -144.1492 -131.1897 -2.4469 2.1973 -0.2110

JOB |

Energies

Energy Value Units
SCF Done: -946.514451197 Eh
Zero-point correction 0.462885 Eh
Thermal correction to Energy 0.486979 Eh
Thermal correction to Enthalpy 0.487924 Eh
Thermal correction to Gibbs Free Energy 0.409536 Eh
Sum of electronic and zero-point Energies -946.051566 Eh
Sum of electronic and thermal Energies -946.027472 Eh
Sum of electronic and thermal Enthalpies -946.026528 Eh
Sum of electronic and thermal Free Energies -946.104915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2214 1.2522 -1.1660 2.1022

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9516 -132.7973 -142.4406 2.7811 -0.3036 4.7628

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