GENERAL INFO

Title: 000270734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO7
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: -1087.97199504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7663 -1.8615 -4.2264 5.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8077 -106.2263 -120.6815 -16.9423 -5.9449 0.9565

JOB |

Energies

Energy Value Units
SCF Done: -1087.97196211 Eh
Zero-point correction 0.335273 Eh
Thermal correction to Energy 0.359822 Eh
Thermal correction to Enthalpy 0.360767 Eh
Thermal correction to Gibbs Free Energy 0.276715 Eh
Sum of electronic and zero-point Energies -1087.636689 Eh
Sum of electronic and thermal Energies -1087.612140 Eh
Sum of electronic and thermal Enthalpies -1087.611196 Eh
Sum of electronic and thermal Free Energies -1087.695247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4080 -0.4837 -4.1398 5.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2104 -112.1434 -122.3025 -14.9276 14.8450 -3.2689

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