GENERAL INFO

Title: 000144276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77336
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: -607.881983346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1999 0.7649 -0.3570 1.4671

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1144 -79.6290 -81.9298 -6.2140 4.6456 -2.5432

JOB |

Energies

Energy Value Units
SCF Done: -607.881973164 Eh
Zero-point correction 0.163629 Eh
Thermal correction to Energy 0.174489 Eh
Thermal correction to Enthalpy 0.175433 Eh
Thermal correction to Gibbs Free Energy 0.123445 Eh
Sum of electronic and zero-point Energies -607.718345 Eh
Sum of electronic and thermal Energies -607.707484 Eh
Sum of electronic and thermal Enthalpies -607.706540 Eh
Sum of electronic and thermal Free Energies -607.758528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2455 -0.7619 0.1474 1.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1246 -78.9908 -83.6762 -7.2345 -0.4330 -0.0686

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