GENERAL INFO

Title: 000031642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 1 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: -560.970279823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7122 -2.0367 -3.7579 4.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3625 -73.1690 -88.1747 -2.2674 0.0176 0.5514

JOB |

Energies

Energy Value Units
SCF Done: -560.970300574 Eh
Zero-point correction 0.301720 Eh
Thermal correction to Energy 0.317688 Eh
Thermal correction to Enthalpy 0.318633 Eh
Thermal correction to Gibbs Free Energy 0.256777 Eh
Sum of electronic and zero-point Energies -560.668581 Eh
Sum of electronic and thermal Energies -560.652612 Eh
Sum of electronic and thermal Enthalpies -560.651668 Eh
Sum of electronic and thermal Free Energies -560.713524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4386 2.0671 -3.7833 4.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8332 -72.5758 -88.3407 -1.2500 -0.0786 -0.8093

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