GENERAL INFO

Title: 000002527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 1 O 5
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: -822.336100512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6076 0.2375 5.6507 6.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9030 -98.6964 -97.0507 8.0227 -1.1320 -3.7171

JOB |

Energies

Energy Value Units
SCF Done: -822.336163234 Eh
Zero-point correction 0.289375 Eh
Thermal correction to Energy 0.308451 Eh
Thermal correction to Enthalpy 0.309395 Eh
Thermal correction to Gibbs Free Energy 0.239194 Eh
Sum of electronic and zero-point Energies -822.046788 Eh
Sum of electronic and thermal Energies -822.027712 Eh
Sum of electronic and thermal Enthalpies -822.026768 Eh
Sum of electronic and thermal Free Energies -822.096969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5815 -0.1650 -5.6651 6.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6559 -98.0621 -97.9989 -7.9981 -0.3350 3.7906

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