GENERAL INFO

Title: 000256801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O8
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: -1483.45245637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7543 1.2335 0.7322 11.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2180 -182.8834 -168.9994 12.4867 -3.6371 -2.6697

JOB |

Energies

Energy Value Units
SCF Done: -1483.45247585 Eh
Zero-point correction 0.375224 Eh
Thermal correction to Energy 0.403442 Eh
Thermal correction to Enthalpy 0.404386 Eh
Thermal correction to Gibbs Free Energy 0.311725 Eh
Sum of electronic and zero-point Energies -1483.077251 Eh
Sum of electronic and thermal Energies -1483.049034 Eh
Sum of electronic and thermal Enthalpies -1483.048090 Eh
Sum of electronic and thermal Free Energies -1483.140751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3065 -5.8101 0.4959 11.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9397 -174.5984 -171.1092 -3.7608 1.1220 -5.2610

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