GENERAL INFO

Title: 000017813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11460
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: -607.821122173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9496 0.3235 0.9727 8.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0261 -73.3490 -84.4213 3.7555 0.9403 3.4711

JOB |

Energies

Energy Value Units
SCF Done: -607.821109263 Eh
Zero-point correction 0.159714 Eh
Thermal correction to Energy 0.172612 Eh
Thermal correction to Enthalpy 0.173556 Eh
Thermal correction to Gibbs Free Energy 0.118919 Eh
Sum of electronic and zero-point Energies -607.661395 Eh
Sum of electronic and thermal Energies -607.648497 Eh
Sum of electronic and thermal Enthalpies -607.647553 Eh
Sum of electronic and thermal Free Energies -607.702190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9981 -0.0007 -0.5248 8.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7384 -73.2665 -84.2832 -0.5555 -1.0855 -4.1415

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