GENERAL INFO

Title: 000192890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 2
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: -789.499322631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1801 0.4479 -1.1438 5.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7519 -106.9785 -109.2094 0.7495 -5.4606 -0.4634

JOB |

Energies

Energy Value Units
SCF Done: -789.499334652 Eh
Zero-point correction 0.350013 Eh
Thermal correction to Energy 0.369818 Eh
Thermal correction to Enthalpy 0.370762 Eh
Thermal correction to Gibbs Free Energy 0.297999 Eh
Sum of electronic and zero-point Energies -789.149321 Eh
Sum of electronic and thermal Energies -789.129517 Eh
Sum of electronic and thermal Enthalpies -789.128572 Eh
Sum of electronic and thermal Free Energies -789.201335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2915 0.0983 -0.5725 5.3233

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9477 -109.8822 -106.8971 0.9596 -4.2675 1.2237

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