GENERAL INFO

Title: 000173628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -713.202753401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2683 2.8262 1.0681 4.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0234 -106.1562 -99.8549 -6.2661 -2.6445 3.2723

JOB |

Energies

Energy Value Units
SCF Done: -713.202734485 Eh
Zero-point correction 0.324151 Eh
Thermal correction to Energy 0.342482 Eh
Thermal correction to Enthalpy 0.343426 Eh
Thermal correction to Gibbs Free Energy 0.275719 Eh
Sum of electronic and zero-point Energies -712.878584 Eh
Sum of electronic and thermal Energies -712.860253 Eh
Sum of electronic and thermal Enthalpies -712.859308 Eh
Sum of electronic and thermal Free Energies -712.927015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2494 2.9811 -0.6009 4.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5258 -105.0509 -101.0831 5.9195 -1.6040 -4.2205

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