GENERAL INFO

Title: 000187605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 N 2 O 3
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: -910.405754620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0993 0.7117 0.0664 6.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4414 -122.5280 -116.4270 5.6247 0.1739 -0.2892

JOB |

Energies

Energy Value Units
SCF Done: -910.405751434 Eh
Zero-point correction 0.196685 Eh
Thermal correction to Energy 0.210987 Eh
Thermal correction to Enthalpy 0.211931 Eh
Thermal correction to Gibbs Free Energy 0.155388 Eh
Sum of electronic and zero-point Energies -910.209066 Eh
Sum of electronic and thermal Energies -910.194764 Eh
Sum of electronic and thermal Enthalpies -910.193820 Eh
Sum of electronic and thermal Free Energies -910.250364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0672 -0.9490 0.0014 6.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5669 -122.0417 -116.4119 -6.3907 -0.0061 -0.0146

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