GENERAL INFO

Title: 000087608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 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: -977.143258815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1135 -4.1585 3.4124 8.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1335 -109.9878 -123.5844 12.0039 2.2431 -0.0914

JOB |

Energies

Energy Value Units
SCF Done: -977.143241169 Eh
Zero-point correction 0.371489 Eh
Thermal correction to Energy 0.395159 Eh
Thermal correction to Enthalpy 0.396103 Eh
Thermal correction to Gibbs Free Energy 0.315530 Eh
Sum of electronic and zero-point Energies -976.771752 Eh
Sum of electronic and thermal Energies -976.748082 Eh
Sum of electronic and thermal Enthalpies -976.747138 Eh
Sum of electronic and thermal Free Energies -976.827711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0350 4.2898 -3.3895 8.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7777 -111.6445 -123.7034 -13.0023 -2.1934 -0.1547

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