GENERAL INFO

Title: 000286871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O7
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: -1408.31314804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2828 5.1503 -3.4434 6.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9799 -167.7165 -161.2258 17.7754 -21.2103 6.9458

JOB |

Energies

Energy Value Units
SCF Done: -1408.31308005 Eh
Zero-point correction 0.370693 Eh
Thermal correction to Energy 0.398620 Eh
Thermal correction to Enthalpy 0.399565 Eh
Thermal correction to Gibbs Free Energy 0.309328 Eh
Sum of electronic and zero-point Energies -1407.942388 Eh
Sum of electronic and thermal Energies -1407.914460 Eh
Sum of electronic and thermal Enthalpies -1407.913515 Eh
Sum of electronic and thermal Free Energies -1408.003753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0353 -1.0103 -6.0296 6.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5432 -157.9800 -182.2343 1.6884 20.3029 3.1346

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