GENERAL INFO

Title: 000181804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 1 O 6
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: -935.446865040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6998 2.6587 -1.3627 4.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9343 -130.5731 -111.9840 -9.1495 12.0504 -1.8609

JOB |

Energies

Energy Value Units
SCF Done: -935.446795351 Eh
Zero-point correction 0.298147 Eh
Thermal correction to Energy 0.317701 Eh
Thermal correction to Enthalpy 0.318645 Eh
Thermal correction to Gibbs Free Energy 0.250295 Eh
Sum of electronic and zero-point Energies -935.148649 Eh
Sum of electronic and thermal Energies -935.129095 Eh
Sum of electronic and thermal Enthalpies -935.128151 Eh
Sum of electronic and thermal Free Energies -935.196500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8181 3.4059 1.1420 4.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9762 -133.5398 -111.7184 0.8760 11.7248 0.2303

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