GENERAL INFO

Title: 000201837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121573
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: -713.199754400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0483 2.5357 0.5093 3.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8833 -103.8837 -104.9922 3.2162 2.8773 1.0608

JOB |

Energies

Energy Value Units
SCF Done: -713.199748260 Eh
Zero-point correction 0.326204 Eh
Thermal correction to Energy 0.343318 Eh
Thermal correction to Enthalpy 0.344262 Eh
Thermal correction to Gibbs Free Energy 0.279880 Eh
Sum of electronic and zero-point Energies -712.873544 Eh
Sum of electronic and thermal Energies -712.856430 Eh
Sum of electronic and thermal Enthalpies -712.855486 Eh
Sum of electronic and thermal Free Energies -712.919869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0250 2.5561 0.5006 3.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2898 -103.9490 -105.0972 2.8418 2.6271 0.9335

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