GENERAL INFO

Title: 000278773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O4
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: -912.970887655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7534 -1.3326 0.0875 1.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1531 -103.7925 -122.0791 6.0436 7.9086 -3.8839

JOB |

Energies

Energy Value Units
SCF Done: -912.970863632 Eh
Zero-point correction 0.253478 Eh
Thermal correction to Energy 0.271435 Eh
Thermal correction to Enthalpy 0.272379 Eh
Thermal correction to Gibbs Free Energy 0.203578 Eh
Sum of electronic and zero-point Energies -912.717385 Eh
Sum of electronic and thermal Energies -912.699429 Eh
Sum of electronic and thermal Enthalpies -912.698484 Eh
Sum of electronic and thermal Free Energies -912.767286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8425 -1.1071 -0.6460 1.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6769 -111.5460 -114.9981 -8.1256 2.5684 10.8102

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