GENERAL INFO

Title: 000245189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O7
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: -1409.56378471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1039 4.0043 2.1845 4.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1620 -148.7626 -177.0318 -15.6469 0.6675 2.0979

JOB |

Energies

Energy Value Units
SCF Done: -1409.56380226 Eh
Zero-point correction 0.391807 Eh
Thermal correction to Energy 0.421238 Eh
Thermal correction to Enthalpy 0.422183 Eh
Thermal correction to Gibbs Free Energy 0.327917 Eh
Sum of electronic and zero-point Energies -1409.171995 Eh
Sum of electronic and thermal Energies -1409.142564 Eh
Sum of electronic and thermal Enthalpies -1409.141620 Eh
Sum of electronic and thermal Free Energies -1409.235885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0654 4.3752 -1.2933 4.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4190 -150.0217 -177.0359 16.2089 1.3803 3.0008

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