GENERAL INFO

Title: 000017743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 2 O 1
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: -645.913207514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8932 -3.8681 -0.0011 3.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4672 -87.6249 -90.6285 4.5171 0.0046 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -645.913207150 Eh
Zero-point correction 0.169920 Eh
Thermal correction to Energy 0.180677 Eh
Thermal correction to Enthalpy 0.181621 Eh
Thermal correction to Gibbs Free Energy 0.133419 Eh
Sum of electronic and zero-point Energies -645.743287 Eh
Sum of electronic and thermal Energies -645.732530 Eh
Sum of electronic and thermal Enthalpies -645.731586 Eh
Sum of electronic and thermal Free Energies -645.779788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8293 -3.8822 0.0011 3.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3059 -87.4685 -90.6287 -4.1599 0.0046 0.0062

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