GENERAL INFO

Title: 000298500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8N2O2
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: -759.096674668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2724 -0.8575 0.0004 6.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2198 -90.6171 -100.2007 10.1068 0.0035 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -759.096674835 Eh
Zero-point correction 0.180101 Eh
Thermal correction to Energy 0.192289 Eh
Thermal correction to Enthalpy 0.193233 Eh
Thermal correction to Gibbs Free Energy 0.141031 Eh
Sum of electronic and zero-point Energies -758.916574 Eh
Sum of electronic and thermal Energies -758.904386 Eh
Sum of electronic and thermal Enthalpies -758.903442 Eh
Sum of electronic and thermal Free Energies -758.955644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2718 -0.8618 0.0004 6.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1582 -90.6371 -100.2007 10.0446 0.0034 0.0010

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