GENERAL INFO

Title: 000200870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 O 6
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: -1412.95871892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0003 0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4431 -170.6362 -198.0837 34.1908 -15.7629 -17.6704

JOB |

Energies

Energy Value Units
SCF Done: -1412.95869533 Eh
Zero-point correction 0.448492 Eh
Thermal correction to Energy 0.477529 Eh
Thermal correction to Enthalpy 0.478473 Eh
Thermal correction to Gibbs Free Energy 0.383209 Eh
Sum of electronic and zero-point Energies -1412.510204 Eh
Sum of electronic and thermal Energies -1412.481166 Eh
Sum of electronic and thermal Enthalpies -1412.480222 Eh
Sum of electronic and thermal Free Energies -1412.575486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0001 0.0003 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3002 -196.3897 -177.4757 18.2975 -28.7565 -17.3926

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