GENERAL INFO

Title: 000114987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 N 2 O 3
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: -948.369961716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4371 -0.4683 0.0532 0.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7597 -98.2252 -121.3880 14.6250 0.0605 1.1805

JOB |

Energies

Energy Value Units
SCF Done: -948.369969051 Eh
Zero-point correction 0.201218 Eh
Thermal correction to Energy 0.216237 Eh
Thermal correction to Enthalpy 0.217181 Eh
Thermal correction to Gibbs Free Energy 0.158593 Eh
Sum of electronic and zero-point Energies -948.168751 Eh
Sum of electronic and thermal Energies -948.153732 Eh
Sum of electronic and thermal Enthalpies -948.152788 Eh
Sum of electronic and thermal Free Energies -948.211376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4317 0.4744 -0.0418 0.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3681 -98.6168 -121.3396 -15.4340 -0.6048 1.5519

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