GENERAL INFO

Title: 000034434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 O 6
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: -1253.49006599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1380 5.0866 -0.0461 5.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7324 -143.9602 -159.5823 2.1225 7.9195 -5.5227

JOB |

Energies

Energy Value Units
SCF Done: -1253.49003652 Eh
Zero-point correction 0.288433 Eh
Thermal correction to Energy 0.311338 Eh
Thermal correction to Enthalpy 0.312282 Eh
Thermal correction to Gibbs Free Energy 0.234188 Eh
Sum of electronic and zero-point Energies -1253.201604 Eh
Sum of electronic and thermal Energies -1253.178699 Eh
Sum of electronic and thermal Enthalpies -1253.177755 Eh
Sum of electronic and thermal Free Energies -1253.255848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5732 5.2784 -0.3373 5.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1276 -140.7965 -159.2673 -7.4565 11.3552 3.1411

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