GENERAL INFO

Title: 000179496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 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: -931.505389238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9192 -1.4045 1.7527 2.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7527 -88.8793 -120.5430 -7.2485 1.3987 0.4258

JOB |

Energies

Energy Value Units
SCF Done: -931.505445126 Eh
Zero-point correction 0.205028 Eh
Thermal correction to Energy 0.220752 Eh
Thermal correction to Enthalpy 0.221696 Eh
Thermal correction to Gibbs Free Energy 0.161034 Eh
Sum of electronic and zero-point Energies -931.300417 Eh
Sum of electronic and thermal Energies -931.284694 Eh
Sum of electronic and thermal Enthalpies -931.283749 Eh
Sum of electronic and thermal Free Energies -931.344411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0710 1.2294 1.7112 2.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7158 -87.9947 -120.5931 -5.1966 -1.6334 -0.0663

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