GENERAL INFO

Title: 000124430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 37 N 1 O 2
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: -950.142316765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0545 0.8650 -1.7526 1.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4665 -144.5600 -141.6032 -2.8314 5.5850 3.0095

JOB |

Energies

Energy Value Units
SCF Done: -950.142292555 Eh
Zero-point correction 0.530005 Eh
Thermal correction to Energy 0.557649 Eh
Thermal correction to Enthalpy 0.558593 Eh
Thermal correction to Gibbs Free Energy 0.464920 Eh
Sum of electronic and zero-point Energies -949.612287 Eh
Sum of electronic and thermal Energies -949.584644 Eh
Sum of electronic and thermal Enthalpies -949.583700 Eh
Sum of electronic and thermal Free Energies -949.677373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0465 0.9069 1.7316 1.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4248 -144.6398 -141.5609 2.9961 5.6649 -2.9008

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