GENERAL INFO

Title: 000148964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -855.300577281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9320 0.5614 -0.3600 4.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8899 -93.9687 -99.1877 -6.4470 3.2940 7.3344

JOB |

Energies

Energy Value Units
SCF Done: -855.300601261 Eh
Zero-point correction 0.192636 Eh
Thermal correction to Energy 0.207447 Eh
Thermal correction to Enthalpy 0.208391 Eh
Thermal correction to Gibbs Free Energy 0.149174 Eh
Sum of electronic and zero-point Energies -855.107966 Eh
Sum of electronic and thermal Energies -855.093155 Eh
Sum of electronic and thermal Enthalpies -855.092210 Eh
Sum of electronic and thermal Free Energies -855.151428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9383 -0.3867 0.4801 4.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0537 -90.7305 -102.5553 6.1025 -4.8076 5.0868

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