GENERAL INFO

Title: 000017546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 N 3 O 1
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: -711.958700378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2523 -0.3016 2.8284 2.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6765 -99.1205 -104.3010 1.1019 1.4763 3.9291

JOB |

Energies

Energy Value Units
SCF Done: -711.958750446 Eh
Zero-point correction 0.383307 Eh
Thermal correction to Energy 0.404847 Eh
Thermal correction to Enthalpy 0.405791 Eh
Thermal correction to Gibbs Free Energy 0.328257 Eh
Sum of electronic and zero-point Energies -711.575443 Eh
Sum of electronic and thermal Energies -711.553904 Eh
Sum of electronic and thermal Enthalpies -711.552959 Eh
Sum of electronic and thermal Free Energies -711.630493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2486 -0.1813 -2.8389 2.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8981 -98.6591 -104.8973 -1.0337 1.1077 -3.9273

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