GENERAL INFO

Title: 000046274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31401
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: -871.383251333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1891 2.0409 -0.2363 2.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7780 -133.7246 -125.7608 2.2255 -0.3791 2.5026

JOB |

Energies

Energy Value Units
SCF Done: -871.383254264 Eh
Zero-point correction 0.460056 Eh
Thermal correction to Energy 0.483212 Eh
Thermal correction to Enthalpy 0.484156 Eh
Thermal correction to Gibbs Free Energy 0.405501 Eh
Sum of electronic and zero-point Energies -870.923198 Eh
Sum of electronic and thermal Energies -870.900043 Eh
Sum of electronic and thermal Enthalpies -870.899098 Eh
Sum of electronic and thermal Free Energies -870.977753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1956 -1.8807 -0.8262 2.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7857 -131.4448 -127.9005 2.0317 0.9971 -4.3176

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