GENERAL INFO

Title: 000058813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38139
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: -1019.29311271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0956 0.9468 -0.9339 5.2663

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9544 -134.3154 -141.2022 -4.7572 -0.6095 2.9215

JOB |

Energies

Energy Value Units
SCF Done: -1019.29311066 Eh
Zero-point correction 0.426407 Eh
Thermal correction to Energy 0.448664 Eh
Thermal correction to Enthalpy 0.449608 Eh
Thermal correction to Gibbs Free Energy 0.373909 Eh
Sum of electronic and zero-point Energies -1018.866704 Eh
Sum of electronic and thermal Energies -1018.844447 Eh
Sum of electronic and thermal Enthalpies -1018.843503 Eh
Sum of electronic and thermal Free Energies -1018.919202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1362 0.6073 0.9920 5.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7901 -133.4220 -141.3855 4.3766 -0.2586 -2.6893

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