GENERAL INFO

Title: 000060026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 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: -1019.34754182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4274 -0.3839 4.1861 4.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6293 -131.8151 -136.7977 4.7973 -8.5617 9.3976

JOB |

Energies

Energy Value Units
SCF Done: -1019.34740721 Eh
Zero-point correction 0.424911 Eh
Thermal correction to Energy 0.448680 Eh
Thermal correction to Enthalpy 0.449624 Eh
Thermal correction to Gibbs Free Energy 0.366050 Eh
Sum of electronic and zero-point Energies -1018.922496 Eh
Sum of electronic and thermal Energies -1018.898728 Eh
Sum of electronic and thermal Enthalpies -1018.897783 Eh
Sum of electronic and thermal Free Energies -1018.981357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2371 0.1008 -4.2626 4.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5237 -130.4654 -139.0848 -3.1270 10.2389 8.4375

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