GENERAL INFO

Title: 000096205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 1 O 4
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: -825.544264010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0885 -1.4119 -1.9246 3.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0284 -111.8750 -96.4875 -10.4891 0.5458 -4.2943

JOB |

Energies

Energy Value Units
SCF Done: -825.544259501 Eh
Zero-point correction 0.338362 Eh
Thermal correction to Energy 0.359937 Eh
Thermal correction to Enthalpy 0.360882 Eh
Thermal correction to Gibbs Free Energy 0.282389 Eh
Sum of electronic and zero-point Energies -825.205898 Eh
Sum of electronic and thermal Energies -825.184322 Eh
Sum of electronic and thermal Enthalpies -825.183378 Eh
Sum of electronic and thermal Free Energies -825.261870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1101 1.3384 -1.9424 3.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8141 -112.0599 -96.6813 -10.2116 -0.4408 4.6748

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