GENERAL INFO

Title: 000201439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 2 O 7
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: -1407.33598789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4498 -0.6094 -1.8344 4.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1079 -196.1643 -162.5166 -14.7142 5.3573 -5.8503

JOB |

Energies

Energy Value Units
SCF Done: -1407.33593243 Eh
Zero-point correction 0.350917 Eh
Thermal correction to Energy 0.377678 Eh
Thermal correction to Enthalpy 0.378623 Eh
Thermal correction to Gibbs Free Energy 0.290605 Eh
Sum of electronic and zero-point Energies -1406.985016 Eh
Sum of electronic and thermal Energies -1406.958254 Eh
Sum of electronic and thermal Enthalpies -1406.957310 Eh
Sum of electronic and thermal Free Energies -1407.045327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4741 -0.1130 1.8741 4.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7977 -200.2374 -162.6831 11.7585 -6.3517 -5.3356

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