GENERAL INFO

Title: 000220388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133477
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: -934.019747777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4669 2.6278 -1.8609 9.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6407 -106.0924 -112.7020 4.6373 -5.4529 -0.2908

JOB |

Energies

Energy Value Units
SCF Done: -934.019731655 Eh
Zero-point correction 0.260937 Eh
Thermal correction to Energy 0.280431 Eh
Thermal correction to Enthalpy 0.281376 Eh
Thermal correction to Gibbs Free Energy 0.208386 Eh
Sum of electronic and zero-point Energies -933.758794 Eh
Sum of electronic and thermal Energies -933.739300 Eh
Sum of electronic and thermal Enthalpies -933.738356 Eh
Sum of electronic and thermal Free Energies -933.811346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6744 -2.3960 -1.0405 9.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0366 -105.8281 -114.2578 6.3815 7.7083 -0.2587

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