GENERAL INFO

Title: 000265570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O6
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: -1330.85328969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0015 0.0002 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4384 -178.4008 -164.3813 -0.0895 -24.8679 0.0336

JOB |

Energies

Energy Value Units
SCF Done: -1330.85327429 Eh
Zero-point correction 0.323886 Eh
Thermal correction to Energy 0.347934 Eh
Thermal correction to Enthalpy 0.348878 Eh
Thermal correction to Gibbs Free Energy 0.264380 Eh
Sum of electronic and zero-point Energies -1330.529389 Eh
Sum of electronic and thermal Energies -1330.505340 Eh
Sum of electronic and thermal Enthalpies -1330.504396 Eh
Sum of electronic and thermal Free Energies -1330.588894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0015 -0.0002 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6847 -178.4011 -165.1352 0.0162 -23.2427 0.0001

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