GENERAL INFO

Title: 000244095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO5
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: -1048.20751734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5375 -1.2394 -1.2893 4.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2083 -136.4785 -118.4501 -19.2549 -7.5907 -0.7677

JOB |

Energies

Energy Value Units
SCF Done: -1048.20751907 Eh
Zero-point correction 0.279016 Eh
Thermal correction to Energy 0.299860 Eh
Thermal correction to Enthalpy 0.300804 Eh
Thermal correction to Gibbs Free Energy 0.227345 Eh
Sum of electronic and zero-point Energies -1047.928503 Eh
Sum of electronic and thermal Energies -1047.907659 Eh
Sum of electronic and thermal Enthalpies -1047.906715 Eh
Sum of electronic and thermal Free Energies -1047.980174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3191 -2.2127 0.4881 4.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7534 -137.9584 -121.7588 16.3642 1.4052 -7.6531

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