GENERAL INFO

Title: 000288423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184176
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: -1008.06186174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2851 -1.3122 2.0591 3.3441

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5594 -97.2501 -124.6864 2.3932 -6.2182 4.9978

JOB |

Energies

Energy Value Units
SCF Done: -1008.06186631 Eh
Zero-point correction 0.243854 Eh
Thermal correction to Energy 0.263865 Eh
Thermal correction to Enthalpy 0.264809 Eh
Thermal correction to Gibbs Free Energy 0.192793 Eh
Sum of electronic and zero-point Energies -1007.818012 Eh
Sum of electronic and thermal Energies -1007.798002 Eh
Sum of electronic and thermal Enthalpies -1007.797057 Eh
Sum of electronic and thermal Free Energies -1007.869074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1387 -1.6216 -1.9953 3.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5688 -98.3909 -123.8004 -2.0679 -4.3765 -7.6838

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