GENERAL INFO

Title: 000273302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO6
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: -1009.27344546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4408 -2.7003 2.6176 3.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9839 -104.4359 -116.1660 14.0058 5.1087 6.0824

JOB |

Energies

Energy Value Units
SCF Done: -1009.27338591 Eh
Zero-point correction 0.267455 Eh
Thermal correction to Energy 0.287759 Eh
Thermal correction to Enthalpy 0.288704 Eh
Thermal correction to Gibbs Free Energy 0.213005 Eh
Sum of electronic and zero-point Energies -1009.005931 Eh
Sum of electronic and thermal Energies -1008.985626 Eh
Sum of electronic and thermal Enthalpies -1008.984682 Eh
Sum of electronic and thermal Free Energies -1009.060381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1866 -0.9002 -3.6734 3.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2807 -107.9445 -119.5686 -13.5656 -3.2384 1.6509

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