GENERAL INFO

Title: 000145941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 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: -1390.99750618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3127 1.5514 0.9494 2.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6327 -165.9421 -187.8287 -12.4171 -12.9035 17.2973

JOB |

Energies

Energy Value Units
SCF Done: -1390.99747105 Eh
Zero-point correction 0.432578 Eh
Thermal correction to Energy 0.460052 Eh
Thermal correction to Enthalpy 0.460996 Eh
Thermal correction to Gibbs Free Energy 0.369887 Eh
Sum of electronic and zero-point Energies -1390.564893 Eh
Sum of electronic and thermal Energies -1390.537419 Eh
Sum of electronic and thermal Enthalpies -1390.536475 Eh
Sum of electronic and thermal Free Energies -1390.627584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3170 -1.5755 -0.9027 2.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7745 -164.8425 -188.8042 12.7294 12.3625 16.7054

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