GENERAL INFO

Title: 000274486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169843
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: -782.829143854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2035 1.6893 2.6603 3.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2914 -91.2650 -100.0922 0.0561 1.5088 4.1427

JOB |

Energies

Energy Value Units
SCF Done: -782.829153426 Eh
Zero-point correction 0.246604 Eh
Thermal correction to Energy 0.263908 Eh
Thermal correction to Enthalpy 0.264853 Eh
Thermal correction to Gibbs Free Energy 0.197859 Eh
Sum of electronic and zero-point Energies -782.582550 Eh
Sum of electronic and thermal Energies -782.565245 Eh
Sum of electronic and thermal Enthalpies -782.564301 Eh
Sum of electronic and thermal Free Energies -782.631294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1176 -1.5200 -2.7655 3.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2461 -91.9471 -99.7393 0.2462 -1.0707 4.4909

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