GENERAL INFO

Title: 000186402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110437
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: -910.414214706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7558 0.3368 -0.0005 9.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6500 -126.0375 -116.3881 12.0217 0.0055 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -910.414212518 Eh
Zero-point correction 0.196710 Eh
Thermal correction to Energy 0.211049 Eh
Thermal correction to Enthalpy 0.211993 Eh
Thermal correction to Gibbs Free Energy 0.155144 Eh
Sum of electronic and zero-point Energies -910.217502 Eh
Sum of electronic and thermal Energies -910.203164 Eh
Sum of electronic and thermal Enthalpies -910.202220 Eh
Sum of electronic and thermal Free Energies -910.259069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7520 -0.4339 -0.0005 9.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4371 -125.8029 -116.3880 12.2373 -0.0061 0.0034

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