GENERAL INFO

Title: 000275285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO4
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: -782.805233509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1746 1.1313 -0.0402 1.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0417 -82.4236 -98.7272 -9.9745 -0.9753 6.4317

JOB |

Energies

Energy Value Units
SCF Done: -782.805260612 Eh
Zero-point correction 0.246206 Eh
Thermal correction to Energy 0.263655 Eh
Thermal correction to Enthalpy 0.264599 Eh
Thermal correction to Gibbs Free Energy 0.199025 Eh
Sum of electronic and zero-point Energies -782.559055 Eh
Sum of electronic and thermal Energies -782.541605 Eh
Sum of electronic and thermal Enthalpies -782.540661 Eh
Sum of electronic and thermal Free Energies -782.606235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0619 -1.2377 -0.0169 1.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1125 -84.9797 -98.0976 10.5155 2.0642 6.9886

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