GENERAL INFO

Title: 000285708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO8
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: -1122.71317964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4506 1.6455 1.7226 5.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6587 -103.6697 -127.2841 6.5045 8.4739 0.0962

JOB |

Energies

Energy Value Units
SCF Done: -1122.71317095 Eh
Zero-point correction 0.289861 Eh
Thermal correction to Energy 0.311376 Eh
Thermal correction to Enthalpy 0.312320 Eh
Thermal correction to Gibbs Free Energy 0.235490 Eh
Sum of electronic and zero-point Energies -1122.423310 Eh
Sum of electronic and thermal Energies -1122.401795 Eh
Sum of electronic and thermal Enthalpies -1122.400851 Eh
Sum of electronic and thermal Free Energies -1122.477681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4615 2.3252 0.3974 5.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6390 -116.6047 -126.9931 -2.0346 -11.0398 6.5536

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