GENERAL INFO

Title: 000149618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: -1371.38492123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7791 1.3100 -2.1544 10.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3132 -164.7632 -167.9518 8.4977 -18.1569 5.4041

JOB |

Energies

Energy Value Units
SCF Done: -1371.38489369 Eh
Zero-point correction 0.376186 Eh
Thermal correction to Energy 0.402449 Eh
Thermal correction to Enthalpy 0.403393 Eh
Thermal correction to Gibbs Free Energy 0.313858 Eh
Sum of electronic and zero-point Energies -1371.008708 Eh
Sum of electronic and thermal Energies -1370.982444 Eh
Sum of electronic and thermal Enthalpies -1370.981500 Eh
Sum of electronic and thermal Free Energies -1371.071036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6825 2.2014 1.8398 10.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8286 -167.3328 -166.4732 -10.2038 -17.1440 -6.6713

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