GENERAL INFO

Title: 000150083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1451.03253358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2681 -3.1973 0.2074 6.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4563 -204.0191 -174.0673 3.2807 7.3410 -12.2173

JOB |

Energies

Energy Value Units
SCF Done: -1451.03255500 Eh
Zero-point correction 0.450925 Eh
Thermal correction to Energy 0.482789 Eh
Thermal correction to Enthalpy 0.483733 Eh
Thermal correction to Gibbs Free Energy 0.384524 Eh
Sum of electronic and zero-point Energies -1450.581630 Eh
Sum of electronic and thermal Energies -1450.549766 Eh
Sum of electronic and thermal Enthalpies -1450.548822 Eh
Sum of electronic and thermal Free Energies -1450.648031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4724 -2.8409 -0.0286 6.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3008 -201.0922 -176.2189 5.2728 8.6940 -13.9981

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