GENERAL INFO

Title: 000274550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO5
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: -857.961849611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1380 -3.0954 1.7913 5.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8139 -102.2390 -109.7296 -7.1873 -2.3280 10.7751

JOB |

Energies

Energy Value Units
SCF Done: -857.961846202 Eh
Zero-point correction 0.246868 Eh
Thermal correction to Energy 0.266626 Eh
Thermal correction to Enthalpy 0.267570 Eh
Thermal correction to Gibbs Free Energy 0.195219 Eh
Sum of electronic and zero-point Energies -857.714979 Eh
Sum of electronic and thermal Energies -857.695220 Eh
Sum of electronic and thermal Enthalpies -857.694276 Eh
Sum of electronic and thermal Free Energies -857.766628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6989 3.1497 -3.5652 5.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9215 -97.5737 -116.7945 3.9186 5.4371 5.9885

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