GENERAL INFO

Title: 000183814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113107
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: -1224.66658548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1259 -0.1918 0.4340 3.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6977 -131.5427 -163.6147 3.3279 9.6006 -1.1922

JOB |

Energies

Energy Value Units
SCF Done: -1224.66658621 Eh
Zero-point correction 0.437677 Eh
Thermal correction to Energy 0.462233 Eh
Thermal correction to Enthalpy 0.463177 Eh
Thermal correction to Gibbs Free Energy 0.383769 Eh
Sum of electronic and zero-point Energies -1224.228909 Eh
Sum of electronic and thermal Energies -1224.204353 Eh
Sum of electronic and thermal Enthalpies -1224.203409 Eh
Sum of electronic and thermal Free Energies -1224.282818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1280 0.1921 -0.4187 3.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8485 -131.5429 -163.7058 -3.3949 -9.6662 -1.0761

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