GENERAL INFO

Title: 000281686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21NO8
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: -1429.34176573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6297 6.5471 -1.2033 6.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9864 -174.6957 -161.0041 -17.5619 -4.8469 8.5175

JOB |

Energies

Energy Value Units
SCF Done: -1429.34176450 Eh
Zero-point correction 0.377533 Eh
Thermal correction to Energy 0.407651 Eh
Thermal correction to Enthalpy 0.408595 Eh
Thermal correction to Gibbs Free Energy 0.313909 Eh
Sum of electronic and zero-point Energies -1428.964231 Eh
Sum of electronic and thermal Energies -1428.934113 Eh
Sum of electronic and thermal Enthalpies -1428.933169 Eh
Sum of electronic and thermal Free Energies -1429.027855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0065 5.2698 -4.2644 6.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7973 -160.6583 -170.9748 -22.0233 7.7106 8.7946

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