GENERAL INFO

Title: 000084242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54988
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: -645.918881614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6503 -4.6676 -0.0025 4.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0956 -95.6228 -80.1471 -14.5359 -0.0088 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -645.918860152 Eh
Zero-point correction 0.167698 Eh
Thermal correction to Energy 0.178874 Eh
Thermal correction to Enthalpy 0.179818 Eh
Thermal correction to Gibbs Free Energy 0.129315 Eh
Sum of electronic and zero-point Energies -645.751162 Eh
Sum of electronic and thermal Energies -645.739986 Eh
Sum of electronic and thermal Enthalpies -645.739042 Eh
Sum of electronic and thermal Free Energies -645.789545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3954 -4.6960 -0.0016 4.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6290 -97.6577 -80.1476 13.3412 0.0025 -0.0131

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