GENERAL INFO

Title: 000245608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152320
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: -949.822272246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7752 -2.1314 -3.9039 5.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0037 -116.0848 -117.5135 0.7021 15.6627 -13.8683

JOB |

Energies

Energy Value Units
SCF Done: -949.822321146 Eh
Zero-point correction 0.237222 Eh
Thermal correction to Energy 0.254487 Eh
Thermal correction to Enthalpy 0.255431 Eh
Thermal correction to Gibbs Free Energy 0.187866 Eh
Sum of electronic and zero-point Energies -949.585099 Eh
Sum of electronic and thermal Energies -949.567834 Eh
Sum of electronic and thermal Enthalpies -949.566890 Eh
Sum of electronic and thermal Free Energies -949.634455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9625 -2.1849 2.1536 5.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3257 -102.1804 -120.0963 14.4104 -8.6452 7.7241

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