GENERAL INFO

Title: 000294552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186165
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: -1064.24298459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0168 -5.0732 -1.0761 5.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2612 -140.8734 -125.7463 -15.2659 7.2027 2.7325

JOB |

Energies

Energy Value Units
SCF Done: -1064.24301749 Eh
Zero-point correction 0.269068 Eh
Thermal correction to Energy 0.288889 Eh
Thermal correction to Enthalpy 0.289833 Eh
Thermal correction to Gibbs Free Energy 0.218832 Eh
Sum of electronic and zero-point Energies -1063.973949 Eh
Sum of electronic and thermal Energies -1063.954129 Eh
Sum of electronic and thermal Enthalpies -1063.953184 Eh
Sum of electronic and thermal Free Energies -1064.024185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7748 -5.2885 -0.5754 5.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8643 -141.2688 -126.7224 -12.8032 7.5968 4.5234

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