GENERAL INFO

Title: 000234765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO4
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: -935.069121850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0933 -1.1407 -0.7037 2.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2110 -122.3743 -117.7972 -9.5869 10.8110 -7.4070

JOB |

Energies

Energy Value Units
SCF Done: -935.069091174 Eh
Zero-point correction 0.274453 Eh
Thermal correction to Energy 0.290936 Eh
Thermal correction to Enthalpy 0.291880 Eh
Thermal correction to Gibbs Free Energy 0.229495 Eh
Sum of electronic and zero-point Energies -934.794638 Eh
Sum of electronic and thermal Energies -934.778155 Eh
Sum of electronic and thermal Enthalpies -934.777211 Eh
Sum of electronic and thermal Free Energies -934.839596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0879 -1.1325 -0.7337 2.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9870 -122.0900 -118.4089 -9.7561 10.3711 -7.4322

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