GENERAL INFO

Title: 000274249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O4
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: -949.835619544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8555 3.2445 -0.3358 3.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4915 -122.5881 -119.3711 20.6232 -1.4036 1.6489

JOB |

Energies

Energy Value Units
SCF Done: -949.835606871 Eh
Zero-point correction 0.237468 Eh
Thermal correction to Energy 0.254762 Eh
Thermal correction to Enthalpy 0.255706 Eh
Thermal correction to Gibbs Free Energy 0.190102 Eh
Sum of electronic and zero-point Energies -949.598139 Eh
Sum of electronic and thermal Energies -949.580845 Eh
Sum of electronic and thermal Enthalpies -949.579901 Eh
Sum of electronic and thermal Free Energies -949.645505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9304 -3.2408 0.0700 3.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7270 -123.8206 -119.1060 -19.3815 0.2974 0.8316

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