GENERAL INFO

Title: 000278260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177131
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: -973.113329784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5064 1.3296 1.0866 2.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4788 -116.6671 -121.6371 -12.9879 -8.0927 2.2651

JOB |

Energies

Energy Value Units
SCF Done: -973.113312383 Eh
Zero-point correction 0.278347 Eh
Thermal correction to Energy 0.296846 Eh
Thermal correction to Enthalpy 0.297790 Eh
Thermal correction to Gibbs Free Energy 0.229464 Eh
Sum of electronic and zero-point Energies -972.834965 Eh
Sum of electronic and thermal Energies -972.816466 Eh
Sum of electronic and thermal Enthalpies -972.815522 Eh
Sum of electronic and thermal Free Energies -972.883849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5195 1.3237 1.0750 2.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4205 -116.3160 -122.1452 -12.9301 -7.9231 2.0780

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