GENERAL INFO

Title: 000247757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151045
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: -857.988488102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1760 1.9380 -1.2313 5.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5926 -101.8307 -106.9843 -8.2960 4.7901 -9.8625

JOB |

Energies

Energy Value Units
SCF Done: -857.988492857 Eh
Zero-point correction 0.252871 Eh
Thermal correction to Energy 0.270023 Eh
Thermal correction to Enthalpy 0.270967 Eh
Thermal correction to Gibbs Free Energy 0.206944 Eh
Sum of electronic and zero-point Energies -857.735621 Eh
Sum of electronic and thermal Energies -857.718470 Eh
Sum of electronic and thermal Enthalpies -857.717526 Eh
Sum of electronic and thermal Free Energies -857.781549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1738 -2.1312 -0.8715 5.6630

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6688 -98.1143 -110.6900 -9.3748 -2.8891 7.9892

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