GENERAL INFO

Title: 000133351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -609.107976076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0585 -2.1545 0.0008 2.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2091 -71.8401 -75.5378 4.4191 -0.0036 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -609.107975429 Eh
Zero-point correction 0.185990 Eh
Thermal correction to Energy 0.196977 Eh
Thermal correction to Enthalpy 0.197922 Eh
Thermal correction to Gibbs Free Energy 0.148681 Eh
Sum of electronic and zero-point Energies -608.921986 Eh
Sum of electronic and thermal Energies -608.910998 Eh
Sum of electronic and thermal Enthalpies -608.910054 Eh
Sum of electronic and thermal Free Energies -608.959294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0191 2.1915 -0.0004 2.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8520 -72.2391 -75.5378 5.3344 -0.0007 0.0011

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