GENERAL INFO

Title: 000125098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 1 O 3
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: -750.545031835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0131 0.5716 -3.8469 4.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9717 -102.4726 -101.8618 5.6955 -1.0172 5.1704

JOB |

Energies

Energy Value Units
SCF Done: -750.545126728 Eh
Zero-point correction 0.340531 Eh
Thermal correction to Energy 0.358932 Eh
Thermal correction to Enthalpy 0.359876 Eh
Thermal correction to Gibbs Free Energy 0.292979 Eh
Sum of electronic and zero-point Energies -750.204596 Eh
Sum of electronic and thermal Energies -750.186195 Eh
Sum of electronic and thermal Enthalpies -750.185251 Eh
Sum of electronic and thermal Free Energies -750.252148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9380 -0.2776 3.8984 4.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2796 -101.3166 -103.1731 -6.0012 1.9260 5.1067

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