GENERAL INFO

Title: 000157490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95031
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: -1224.64640546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1634 -1.3441 -1.3782 3.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1514 -149.7453 -150.5832 -3.0076 -9.0863 -0.3213

JOB |

Energies

Energy Value Units
SCF Done: -1224.64638411 Eh
Zero-point correction 0.437397 Eh
Thermal correction to Energy 0.462043 Eh
Thermal correction to Enthalpy 0.462988 Eh
Thermal correction to Gibbs Free Energy 0.385064 Eh
Sum of electronic and zero-point Energies -1224.208987 Eh
Sum of electronic and thermal Energies -1224.184341 Eh
Sum of electronic and thermal Enthalpies -1224.183397 Eh
Sum of electronic and thermal Free Energies -1224.261320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1839 1.2189 1.4470 3.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9969 -149.7291 -150.7027 2.6708 9.4576 -0.1733

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