GENERAL INFO

Title: 000054134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 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: -871.428390375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4861 -2.3397 -2.7499 3.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0949 -134.3113 -130.7995 -8.4043 -10.9827 -7.7641

JOB |

Energies

Energy Value Units
SCF Done: -871.428356231 Eh
Zero-point correction 0.459484 Eh
Thermal correction to Energy 0.484028 Eh
Thermal correction to Enthalpy 0.484973 Eh
Thermal correction to Gibbs Free Energy 0.397221 Eh
Sum of electronic and zero-point Energies -870.968872 Eh
Sum of electronic and thermal Energies -870.944328 Eh
Sum of electronic and thermal Enthalpies -870.943384 Eh
Sum of electronic and thermal Free Energies -871.031136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4772 1.3750 -3.3398 3.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7798 -128.9812 -135.9800 -5.2501 14.3617 6.8351

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