GENERAL INFO

Title: 000005599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 O 2
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: -684.246267172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2983 -0.4095 0.8626 2.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0492 -76.5174 -88.8022 -8.6232 -8.0476 6.5499

JOB |

Energies

Energy Value Units
SCF Done: -684.246294169 Eh
Zero-point correction 0.190362 Eh
Thermal correction to Energy 0.203124 Eh
Thermal correction to Enthalpy 0.204068 Eh
Thermal correction to Gibbs Free Energy 0.149322 Eh
Sum of electronic and zero-point Energies -684.055932 Eh
Sum of electronic and thermal Energies -684.043170 Eh
Sum of electronic and thermal Enthalpies -684.042226 Eh
Sum of electronic and thermal Free Energies -684.096972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2476 0.0412 -1.0668 2.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8590 -72.8146 -89.0564 6.2826 -6.1898 -6.8377

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