GENERAL INFO

Title: 000155296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96161
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: -1224.66009065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1927 0.4421 2.1005 2.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8143 -145.5873 -158.7636 -5.1037 -7.9329 -14.9329

JOB |

Energies

Energy Value Units
SCF Done: -1224.66011142 Eh
Zero-point correction 0.437824 Eh
Thermal correction to Energy 0.462353 Eh
Thermal correction to Enthalpy 0.463297 Eh
Thermal correction to Gibbs Free Energy 0.383709 Eh
Sum of electronic and zero-point Energies -1224.222287 Eh
Sum of electronic and thermal Energies -1224.197759 Eh
Sum of electronic and thermal Enthalpies -1224.196815 Eh
Sum of electronic and thermal Free Energies -1224.276403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1915 -0.3735 2.1142 2.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9645 -144.5046 -159.8326 -4.3350 7.8469 14.3750

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