GENERAL INFO

Title: 000163539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 1 O 4
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: -1047.95058908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0762 -4.3825 -0.5012 5.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8467 -130.2121 -141.2635 8.6297 1.2838 10.2745

JOB |

Energies

Energy Value Units
SCF Done: -1047.95059165 Eh
Zero-point correction 0.267707 Eh
Thermal correction to Energy 0.286130 Eh
Thermal correction to Enthalpy 0.287074 Eh
Thermal correction to Gibbs Free Energy 0.221186 Eh
Sum of electronic and zero-point Energies -1047.682884 Eh
Sum of electronic and thermal Energies -1047.664462 Eh
Sum of electronic and thermal Enthalpies -1047.663518 Eh
Sum of electronic and thermal Free Energies -1047.729406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0982 -4.3771 0.4032 5.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0726 -129.4396 -141.6896 -8.0294 1.0214 -10.0805

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