GENERAL INFO

Title: 000280754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO5
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: -781.903726223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1390 -4.1804 2.2764 4.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2746 -91.2059 -90.2332 13.2333 1.2977 -1.8556

JOB |

Energies

Energy Value Units
SCF Done: -781.903703395 Eh
Zero-point correction 0.238927 Eh
Thermal correction to Energy 0.256722 Eh
Thermal correction to Enthalpy 0.257666 Eh
Thermal correction to Gibbs Free Energy 0.188496 Eh
Sum of electronic and zero-point Energies -781.664776 Eh
Sum of electronic and thermal Energies -781.646981 Eh
Sum of electronic and thermal Enthalpies -781.646037 Eh
Sum of electronic and thermal Free Energies -781.715207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8764 -4.5875 0.9300 4.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7693 -94.2058 -90.9343 10.3312 4.8640 -2.9427

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