GENERAL INFO

Title: 000206589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123970
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: -857.969076236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4235 0.3637 -1.4606 3.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8576 -90.8583 -107.5280 21.2283 -1.0655 -5.6605

JOB |

Energies

Energy Value Units
SCF Done: -857.969118054 Eh
Zero-point correction 0.251752 Eh
Thermal correction to Energy 0.269319 Eh
Thermal correction to Enthalpy 0.270264 Eh
Thermal correction to Gibbs Free Energy 0.205523 Eh
Sum of electronic and zero-point Energies -857.717366 Eh
Sum of electronic and thermal Energies -857.699799 Eh
Sum of electronic and thermal Enthalpies -857.698854 Eh
Sum of electronic and thermal Free Energies -857.763595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4614 0.1137 -1.4112 3.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0298 -93.5247 -106.4563 20.3223 -2.6097 -6.1844

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