GENERAL INFO

Title: 000051778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32147
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: -825.681216194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9231 -1.4266 0.3387 2.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0691 -102.1683 -103.9831 -2.6616 10.6473 6.4619

JOB |

Energies

Energy Value Units
SCF Done: -825.681183802 Eh
Zero-point correction 0.340125 Eh
Thermal correction to Energy 0.362006 Eh
Thermal correction to Enthalpy 0.362950 Eh
Thermal correction to Gibbs Free Energy 0.284351 Eh
Sum of electronic and zero-point Energies -825.341059 Eh
Sum of electronic and thermal Energies -825.319178 Eh
Sum of electronic and thermal Enthalpies -825.318234 Eh
Sum of electronic and thermal Free Energies -825.396833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9653 0.7888 -1.1680 2.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7257 -96.3823 -110.0015 -5.6517 -9.1139 -0.0055

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