GENERAL INFO

Title: 000064022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40257
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: -684.265845834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0132 -0.0495 0.5390 3.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3671 -92.5847 -85.1165 0.5692 2.5764 1.9601

JOB |

Energies

Energy Value Units
SCF Done: -684.265824407 Eh
Zero-point correction 0.189533 Eh
Thermal correction to Energy 0.202348 Eh
Thermal correction to Enthalpy 0.203292 Eh
Thermal correction to Gibbs Free Energy 0.149005 Eh
Sum of electronic and zero-point Energies -684.076292 Eh
Sum of electronic and thermal Energies -684.063476 Eh
Sum of electronic and thermal Enthalpies -684.062532 Eh
Sum of electronic and thermal Free Energies -684.116819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0013 0.1043 0.5958 3.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7909 -92.0649 -85.6681 0.9472 -2.4647 -2.7771

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