GENERAL INFO

Title: 000158811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1373.76351213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5130 -0.3695 3.7962 7.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9269 -160.4677 -165.3289 -21.1474 -2.5629 -0.3315

JOB |

Energies

Energy Value Units
SCF Done: -1373.76350842 Eh
Zero-point correction 0.420865 Eh
Thermal correction to Energy 0.447989 Eh
Thermal correction to Enthalpy 0.448933 Eh
Thermal correction to Gibbs Free Energy 0.362397 Eh
Sum of electronic and zero-point Energies -1373.342643 Eh
Sum of electronic and thermal Energies -1373.315520 Eh
Sum of electronic and thermal Enthalpies -1373.314575 Eh
Sum of electronic and thermal Free Energies -1373.401112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6685 0.9520 3.4046 7.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1334 -161.0925 -166.5662 -20.5004 6.0992 0.9672

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