GENERAL INFO

Title: 000195863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 1 O 10
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: -1276.51056372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8364 -2.6114 -1.3552 3.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4014 -140.9665 -126.3488 12.9485 -16.3221 0.6051

JOB |

Energies

Energy Value Units
SCF Done: -1276.51048361 Eh
Zero-point correction 0.371131 Eh
Thermal correction to Energy 0.395009 Eh
Thermal correction to Enthalpy 0.395954 Eh
Thermal correction to Gibbs Free Energy 0.319650 Eh
Sum of electronic and zero-point Energies -1276.139352 Eh
Sum of electronic and thermal Energies -1276.115474 Eh
Sum of electronic and thermal Enthalpies -1276.114530 Eh
Sum of electronic and thermal Free Energies -1276.190833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9756 -2.5553 -1.2641 3.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4494 -139.9751 -127.2679 12.0410 -17.4275 0.5468

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