GENERAL INFO

Title: 000255479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO6
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: -1007.91764502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8440 -2.1190 1.6246 4.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4566 -128.1078 -116.4025 -33.9222 15.8517 2.7514

JOB |

Energies

Energy Value Units
SCF Done: -1007.91763976 Eh
Zero-point correction 0.244101 Eh
Thermal correction to Energy 0.263272 Eh
Thermal correction to Enthalpy 0.264216 Eh
Thermal correction to Gibbs Free Energy 0.194972 Eh
Sum of electronic and zero-point Energies -1007.673539 Eh
Sum of electronic and thermal Energies -1007.654368 Eh
Sum of electronic and thermal Enthalpies -1007.653424 Eh
Sum of electronic and thermal Free Energies -1007.722667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2912 1.6176 0.9321 4.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1816 -112.6361 -115.1423 -39.1766 -4.1250 2.7970

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