GENERAL INFO

Title: 000226263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO6
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: -1046.15614155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8882 0.5300 1.4803 2.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5736 -115.7438 -126.1118 -4.3103 2.8473 2.2125

JOB |

Energies

Energy Value Units
SCF Done: -1046.15614083 Eh
Zero-point correction 0.251287 Eh
Thermal correction to Energy 0.270992 Eh
Thermal correction to Enthalpy 0.271936 Eh
Thermal correction to Gibbs Free Energy 0.200158 Eh
Sum of electronic and zero-point Energies -1045.904854 Eh
Sum of electronic and thermal Energies -1045.885149 Eh
Sum of electronic and thermal Enthalpies -1045.884205 Eh
Sum of electronic and thermal Free Energies -1045.955982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7677 0.8314 1.4891 2.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8731 -113.8097 -126.2120 -7.8684 2.6801 1.6871

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