GENERAL INFO

Title: 000250963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155412
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: -1009.17652238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2732 -1.4259 1.4395 2.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8957 -109.9352 -128.1661 3.8660 10.2021 -5.6836

JOB |

Energies

Energy Value Units
SCF Done: -1009.17648515 Eh
Zero-point correction 0.264767 Eh
Thermal correction to Energy 0.285222 Eh
Thermal correction to Enthalpy 0.286166 Eh
Thermal correction to Gibbs Free Energy 0.213849 Eh
Sum of electronic and zero-point Energies -1008.911718 Eh
Sum of electronic and thermal Energies -1008.891263 Eh
Sum of electronic and thermal Enthalpies -1008.890319 Eh
Sum of electronic and thermal Free Energies -1008.962636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0622 -1.1781 1.6706 2.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9859 -109.3676 -126.8321 9.3835 9.0678 -6.8852

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