GENERAL INFO

Title: 000040214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 N 1 O 3
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: -1021.67584232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6032 -1.0091 -0.3320 1.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6291 -122.8456 -144.7246 -0.8084 5.0419 1.3692

JOB |

Energies

Energy Value Units
SCF Done: -1021.67583364 Eh
Zero-point correction 0.463725 Eh
Thermal correction to Energy 0.491530 Eh
Thermal correction to Enthalpy 0.492475 Eh
Thermal correction to Gibbs Free Energy 0.401764 Eh
Sum of electronic and zero-point Energies -1021.212109 Eh
Sum of electronic and thermal Energies -1021.184303 Eh
Sum of electronic and thermal Enthalpies -1021.183359 Eh
Sum of electronic and thermal Free Energies -1021.274070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7738 0.9075 -0.2586 1.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7790 -123.2489 -143.9035 -2.2543 -5.9821 -1.6664

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