GENERAL INFO

Title: 000280322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO7
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: -1352.01505544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6948 -4.5362 -3.3695 6.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4115 -137.3891 -171.0650 4.1830 13.0011 -6.6336

JOB |

Energies

Energy Value Units
SCF Done: -1352.01508831 Eh
Zero-point correction 0.333272 Eh
Thermal correction to Energy 0.359951 Eh
Thermal correction to Enthalpy 0.360895 Eh
Thermal correction to Gibbs Free Energy 0.275185 Eh
Sum of electronic and zero-point Energies -1351.681817 Eh
Sum of electronic and thermal Energies -1351.655137 Eh
Sum of electronic and thermal Enthalpies -1351.654193 Eh
Sum of electronic and thermal Free Energies -1351.739904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4627 4.7271 -3.3532 6.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8420 -137.2437 -171.7568 3.1176 -11.5107 7.8967

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