GENERAL INFO

Title: 000122104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1489.14903724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2441 -3.3278 -2.2404 4.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0276 -174.7824 -186.5423 8.7869 1.8309 -8.8976

JOB |

Energies

Energy Value Units
SCF Done: -1489.14909889 Eh
Zero-point correction 0.460329 Eh
Thermal correction to Energy 0.491071 Eh
Thermal correction to Enthalpy 0.492016 Eh
Thermal correction to Gibbs Free Energy 0.392854 Eh
Sum of electronic and zero-point Energies -1488.688769 Eh
Sum of electronic and thermal Energies -1488.658027 Eh
Sum of electronic and thermal Enthalpies -1488.657083 Eh
Sum of electronic and thermal Free Energies -1488.756245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0399 -2.1034 3.4251 4.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4383 -169.0915 -191.1007 -7.6643 5.7602 1.1260

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