GENERAL INFO

Title: 000278261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O7
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: -1329.83391686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1304 -3.4839 -5.0287 6.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2792 -146.0311 -161.0256 -3.8227 7.4857 4.5735

JOB |

Energies

Energy Value Units
SCF Done: -1329.83384725 Eh
Zero-point correction 0.318019 Eh
Thermal correction to Energy 0.341392 Eh
Thermal correction to Enthalpy 0.342336 Eh
Thermal correction to Gibbs Free Energy 0.261174 Eh
Sum of electronic and zero-point Energies -1329.515829 Eh
Sum of electronic and thermal Energies -1329.492455 Eh
Sum of electronic and thermal Enthalpies -1329.491511 Eh
Sum of electronic and thermal Free Energies -1329.572673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5036 -3.7410 -4.9454 6.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3798 -146.4014 -161.9357 1.1285 6.1743 5.4705

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