GENERAL INFO

Title: 000239149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8N2O
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: -684.048567190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1863 3.4261 -0.2919 5.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6518 -78.0702 -96.8577 6.6017 -0.5341 -0.9009

JOB |

Energies

Energy Value Units
SCF Done: -684.048544758 Eh
Zero-point correction 0.176670 Eh
Thermal correction to Energy 0.188609 Eh
Thermal correction to Enthalpy 0.189553 Eh
Thermal correction to Gibbs Free Energy 0.137854 Eh
Sum of electronic and zero-point Energies -683.871875 Eh
Sum of electronic and thermal Energies -683.859936 Eh
Sum of electronic and thermal Enthalpies -683.858992 Eh
Sum of electronic and thermal Free Energies -683.910690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4341 3.1119 0.0010 5.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2592 -76.9945 -96.8943 -4.6366 -0.0109 -0.0095

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