GENERAL INFO

Title: 000095069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61277
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: -759.171476624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2494 1.4573 0.5223 1.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1228 -93.1599 -101.6483 -4.9409 0.0805 -3.3594

JOB |

Energies

Energy Value Units
SCF Done: -759.171443926 Eh
Zero-point correction 0.179663 Eh
Thermal correction to Energy 0.192155 Eh
Thermal correction to Enthalpy 0.193100 Eh
Thermal correction to Gibbs Free Energy 0.140157 Eh
Sum of electronic and zero-point Energies -758.991781 Eh
Sum of electronic and thermal Energies -758.979289 Eh
Sum of electronic and thermal Enthalpies -758.978344 Eh
Sum of electronic and thermal Free Energies -759.031287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3154 1.4445 -0.5222 1.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5850 -92.5111 -101.6451 5.8573 0.0410 3.3553

Report data Creative Commons License
This HTML file Creative Commons License