GENERAL INFO

Title: 000158853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -873.581450596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5095 6.2234 -0.4911 6.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2147 -92.6847 -113.2439 3.0354 -1.3898 1.1820

JOB |

Energies

Energy Value Units
SCF Done: -873.581440035 Eh
Zero-point correction 0.212868 Eh
Thermal correction to Energy 0.227936 Eh
Thermal correction to Enthalpy 0.228880 Eh
Thermal correction to Gibbs Free Energy 0.169121 Eh
Sum of electronic and zero-point Energies -873.368572 Eh
Sum of electronic and thermal Energies -873.353504 Eh
Sum of electronic and thermal Enthalpies -873.352560 Eh
Sum of electronic and thermal Free Energies -873.412319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5557 6.2230 -0.3261 6.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0285 -92.4141 -113.1857 2.4245 -1.3249 1.8433

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