GENERAL INFO

Title: 000282576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O8
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: -1444.18459502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1137 1.2458 4.7479 5.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4747 -190.2037 -145.3972 -17.1411 9.6259 6.6918

JOB |

Energies

Energy Value Units
SCF Done: -1444.18454786 Eh
Zero-point correction 0.346166 Eh
Thermal correction to Energy 0.374252 Eh
Thermal correction to Enthalpy 0.375197 Eh
Thermal correction to Gibbs Free Energy 0.283198 Eh
Sum of electronic and zero-point Energies -1443.838382 Eh
Sum of electronic and thermal Energies -1443.810296 Eh
Sum of electronic and thermal Enthalpies -1443.809351 Eh
Sum of electronic and thermal Free Energies -1443.901350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2941 1.1608 -4.7238 5.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1679 -192.6321 -144.5371 16.3158 7.9130 -6.9590

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