GENERAL INFO

Title: 000115749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -749.375580917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9331 -2.2202 -0.2632 2.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2216 -106.0003 -102.8506 -6.6589 -2.5337 -11.7478

JOB |

Energies

Energy Value Units
SCF Done: -749.375558475 Eh
Zero-point correction 0.315094 Eh
Thermal correction to Energy 0.332873 Eh
Thermal correction to Enthalpy 0.333817 Eh
Thermal correction to Gibbs Free Energy 0.267430 Eh
Sum of electronic and zero-point Energies -749.060464 Eh
Sum of electronic and thermal Energies -749.042685 Eh
Sum of electronic and thermal Enthalpies -749.041741 Eh
Sum of electronic and thermal Free Energies -749.108128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9278 -2.2133 0.3316 2.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4404 -105.3081 -103.5901 6.8954 -2.7666 11.7661

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