GENERAL INFO

Title: 000031176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20366
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: -609.126328764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7117 5.9507 -0.0092 5.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5872 -76.9516 -85.3490 6.8342 -0.0505 0.0101

JOB |

Energies

Energy Value Units
SCF Done: -609.126341584 Eh
Zero-point correction 0.186303 Eh
Thermal correction to Energy 0.197199 Eh
Thermal correction to Enthalpy 0.198143 Eh
Thermal correction to Gibbs Free Energy 0.149006 Eh
Sum of electronic and zero-point Energies -608.940039 Eh
Sum of electronic and thermal Energies -608.929142 Eh
Sum of electronic and thermal Enthalpies -608.928198 Eh
Sum of electronic and thermal Free Energies -608.977336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7992 -5.9396 0.0105 5.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6079 -77.4485 -85.3494 -5.9389 0.0534 0.0053

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