GENERAL INFO

Title: 000124334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -759.101145580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7884 1.0433 -0.0739 2.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1108 -102.7896 -100.2698 -4.2575 -0.1695 -0.9408

JOB |

Energies

Energy Value Units
SCF Done: -759.101126818 Eh
Zero-point correction 0.179360 Eh
Thermal correction to Energy 0.192051 Eh
Thermal correction to Enthalpy 0.192995 Eh
Thermal correction to Gibbs Free Energy 0.138356 Eh
Sum of electronic and zero-point Energies -758.921767 Eh
Sum of electronic and thermal Energies -758.909076 Eh
Sum of electronic and thermal Enthalpies -758.908132 Eh
Sum of electronic and thermal Free Energies -758.962771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7806 1.0459 -0.1675 2.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0050 -103.0031 -100.0941 -3.8730 0.3919 -0.7296

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