GENERAL INFO

Title: 000016804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12164
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: -645.949530991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6159 0.8529 0.0000 3.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3176 -76.6494 -90.3878 1.5077 0.0001 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -645.949529244 Eh
Zero-point correction 0.170519 Eh
Thermal correction to Energy 0.181201 Eh
Thermal correction to Enthalpy 0.182145 Eh
Thermal correction to Gibbs Free Energy 0.133125 Eh
Sum of electronic and zero-point Energies -645.779011 Eh
Sum of electronic and thermal Energies -645.768329 Eh
Sum of electronic and thermal Enthalpies -645.767384 Eh
Sum of electronic and thermal Free Energies -645.816404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6198 0.8364 0.0000 3.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3235 -76.7070 -90.3878 1.4555 0.0001 0.0006

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