GENERAL INFO

Title: 000125249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 4
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: -1055.13682969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3783 0.1045 -0.8713 3.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5515 -140.4656 -129.0298 11.4863 3.9096 3.2666

JOB |

Energies

Energy Value Units
SCF Done: -1055.13683116 Eh
Zero-point correction 0.402273 Eh
Thermal correction to Energy 0.424420 Eh
Thermal correction to Enthalpy 0.425364 Eh
Thermal correction to Gibbs Free Energy 0.352267 Eh
Sum of electronic and zero-point Energies -1054.734558 Eh
Sum of electronic and thermal Energies -1054.712411 Eh
Sum of electronic and thermal Enthalpies -1054.711467 Eh
Sum of electronic and thermal Free Energies -1054.784565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3787 -0.0967 -0.8706 3.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2705 -140.6861 -128.9776 11.3582 -4.1297 -3.0833

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