GENERAL INFO

Title: 000218972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129222
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: -946.533380529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5317 -1.0524 -1.9972 2.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6600 -131.9482 -144.0377 0.1432 -3.3160 -6.1460

JOB |

Energies

Energy Value Units
SCF Done: -946.533346652 Eh
Zero-point correction 0.461271 Eh
Thermal correction to Energy 0.486111 Eh
Thermal correction to Enthalpy 0.487055 Eh
Thermal correction to Gibbs Free Energy 0.406104 Eh
Sum of electronic and zero-point Energies -946.072076 Eh
Sum of electronic and thermal Energies -946.047236 Eh
Sum of electronic and thermal Enthalpies -946.046292 Eh
Sum of electronic and thermal Free Energies -946.127243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0383 -2.2704 -0.4720 2.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8853 -146.8464 -128.9613 -0.9680 -2.1459 -1.5057

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