GENERAL INFO

Title: 000288621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO5
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: -934.087270661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9046 2.4122 1.4659 6.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5041 -93.9438 -110.4623 -7.9644 -7.8855 -3.6240

JOB |

Energies

Energy Value Units
SCF Done: -934.087260086 Eh
Zero-point correction 0.263957 Eh
Thermal correction to Energy 0.282530 Eh
Thermal correction to Enthalpy 0.283474 Eh
Thermal correction to Gibbs Free Energy 0.213723 Eh
Sum of electronic and zero-point Energies -933.823303 Eh
Sum of electronic and thermal Energies -933.804730 Eh
Sum of electronic and thermal Enthalpies -933.803786 Eh
Sum of electronic and thermal Free Energies -933.873537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1214 1.9199 -1.2944 6.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7906 -93.2644 -109.9949 4.4619 -6.9435 2.7568

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