GENERAL INFO

Title: 000126848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67888
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: -948.368396616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3603 -0.8509 0.0373 9.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9634 -124.3769 -120.9846 -0.3777 -0.0649 0.0650

JOB |

Energies

Energy Value Units
SCF Done: -948.368413051 Eh
Zero-point correction 0.201362 Eh
Thermal correction to Energy 0.215489 Eh
Thermal correction to Enthalpy 0.216433 Eh
Thermal correction to Gibbs Free Energy 0.160459 Eh
Sum of electronic and zero-point Energies -948.167051 Eh
Sum of electronic and thermal Energies -948.152925 Eh
Sum of electronic and thermal Enthalpies -948.151980 Eh
Sum of electronic and thermal Free Energies -948.207954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3794 -0.6081 0.0038 9.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0821 -124.4189 -120.9828 -0.2583 -0.0367 -0.0298

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