GENERAL INFO

Title: 000115759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -753.623176759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4085 0.4378 0.3698 0.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7478 -110.7897 -110.9244 5.3193 4.4012 2.1589

JOB |

Energies

Energy Value Units
SCF Done: -753.623108814 Eh
Zero-point correction 0.374253 Eh
Thermal correction to Energy 0.393521 Eh
Thermal correction to Enthalpy 0.394465 Eh
Thermal correction to Gibbs Free Energy 0.326997 Eh
Sum of electronic and zero-point Energies -753.248856 Eh
Sum of electronic and thermal Energies -753.229588 Eh
Sum of electronic and thermal Enthalpies -753.228644 Eh
Sum of electronic and thermal Free Energies -753.296112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2792 -0.5034 -0.4058 0.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8540 -112.7393 -110.9697 -1.4507 -4.7778 0.8224

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