GENERAL INFO

Title: 000298164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO4
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: -973.132830429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0780 -0.8368 -2.6597 2.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1133 -122.5192 -111.1980 -9.7526 2.8064 -7.8317

JOB |

Energies

Energy Value Units
SCF Done: -973.132884682 Eh
Zero-point correction 0.276515 Eh
Thermal correction to Energy 0.295597 Eh
Thermal correction to Enthalpy 0.296541 Eh
Thermal correction to Gibbs Free Energy 0.228441 Eh
Sum of electronic and zero-point Energies -972.856369 Eh
Sum of electronic and thermal Energies -972.837288 Eh
Sum of electronic and thermal Enthalpies -972.836344 Eh
Sum of electronic and thermal Free Energies -972.904443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5491 2.6820 -0.5333 2.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9168 -120.4405 -118.2991 -1.2643 -8.7343 -8.3836

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