GENERAL INFO

Title: 000288447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO4
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: -895.720340507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0528 -2.2363 0.2737 5.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5174 -104.6882 -103.2082 11.9385 -0.6203 -2.7311

JOB |

Energies

Energy Value Units
SCF Done: -895.720346257 Eh
Zero-point correction 0.242701 Eh
Thermal correction to Energy 0.259576 Eh
Thermal correction to Enthalpy 0.260521 Eh
Thermal correction to Gibbs Free Energy 0.196057 Eh
Sum of electronic and zero-point Energies -895.477645 Eh
Sum of electronic and thermal Energies -895.460770 Eh
Sum of electronic and thermal Enthalpies -895.459826 Eh
Sum of electronic and thermal Free Energies -895.524290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1432 -1.9870 0.4554 5.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6467 -103.7967 -103.3908 11.0276 -1.6923 -2.2471

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