GENERAL INFO

Title: 000170839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -607.908293942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6294 -4.0660 -0.0029 6.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3680 -77.8073 -86.2292 -13.8754 0.0056 0.0068

JOB |

Energies

Energy Value Units
SCF Done: -607.908225838 Eh
Zero-point correction 0.163746 Eh
Thermal correction to Energy 0.175312 Eh
Thermal correction to Enthalpy 0.176256 Eh
Thermal correction to Gibbs Free Energy 0.126796 Eh
Sum of electronic and zero-point Energies -607.744480 Eh
Sum of electronic and thermal Energies -607.732914 Eh
Sum of electronic and thermal Enthalpies -607.731970 Eh
Sum of electronic and thermal Free Energies -607.781430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3231 -4.3906 0.0029 6.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1888 -80.2414 -86.2271 13.8918 0.0041 -0.0062

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