GENERAL INFO

Title: 000128171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 7 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: -930.239546639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6750 6.9434 -0.0006 10.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2545 -114.1589 -114.5396 -9.8700 0.0042 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -930.239546483 Eh
Zero-point correction 0.184046 Eh
Thermal correction to Energy 0.197219 Eh
Thermal correction to Enthalpy 0.198163 Eh
Thermal correction to Gibbs Free Energy 0.144346 Eh
Sum of electronic and zero-point Energies -930.055500 Eh
Sum of electronic and thermal Energies -930.042328 Eh
Sum of electronic and thermal Enthalpies -930.041384 Eh
Sum of electronic and thermal Free Energies -930.095200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6723 6.9464 0.0006 10.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0671 -113.6469 -114.5396 9.0493 0.0045 0.0026

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