GENERAL INFO

Title: 000295445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O5
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: -1064.21830124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7879 -2.0536 1.2503 2.9962

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6478 -129.0222 -125.1136 12.0551 -11.6916 6.6509

JOB |

Energies

Energy Value Units
SCF Done: -1064.21830990 Eh
Zero-point correction 0.267784 Eh
Thermal correction to Energy 0.288192 Eh
Thermal correction to Enthalpy 0.289137 Eh
Thermal correction to Gibbs Free Energy 0.214952 Eh
Sum of electronic and zero-point Energies -1063.950525 Eh
Sum of electronic and thermal Energies -1063.930117 Eh
Sum of electronic and thermal Enthalpies -1063.929173 Eh
Sum of electronic and thermal Free Energies -1064.003357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7908 -2.0917 1.1812 2.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9741 -128.9649 -124.5797 12.3859 -11.2921 6.3050

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