GENERAL INFO

Title: 000019853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1169.70200402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6377 -2.2170 -3.9144 6.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7195 -108.1702 -135.7112 0.9216 10.3687 -3.2127

JOB |

Energies

Energy Value Units
SCF Done: -1169.70198924 Eh
Zero-point correction 0.428903 Eh
Thermal correction to Energy 0.455835 Eh
Thermal correction to Enthalpy 0.456779 Eh
Thermal correction to Gibbs Free Energy 0.368979 Eh
Sum of electronic and zero-point Energies -1169.273086 Eh
Sum of electronic and thermal Energies -1169.246154 Eh
Sum of electronic and thermal Enthalpies -1169.245210 Eh
Sum of electronic and thermal Free Energies -1169.333010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4527 2.4841 3.7889 6.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8916 -108.1150 -134.8850 -3.9362 -13.4660 -3.1270

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