GENERAL INFO

Title: 000191075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 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: -1224.66632924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1377 -0.9135 0.4714 2.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8748 -135.2394 -164.0612 13.1242 9.8129 -3.1841

JOB |

Energies

Energy Value Units
SCF Done: -1224.66633770 Eh
Zero-point correction 0.437657 Eh
Thermal correction to Energy 0.462212 Eh
Thermal correction to Enthalpy 0.463156 Eh
Thermal correction to Gibbs Free Energy 0.383810 Eh
Sum of electronic and zero-point Energies -1224.228680 Eh
Sum of electronic and thermal Energies -1224.204126 Eh
Sum of electronic and thermal Enthalpies -1224.203181 Eh
Sum of electronic and thermal Free Energies -1224.282528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1456 0.8940 -0.4729 2.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9412 -135.0226 -164.0475 -12.9956 -9.7437 -3.0955

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