GENERAL INFO

Title: 000187076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111939
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: -713.198949845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8499 -1.1915 1.3101 1.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3582 -101.6841 -101.6276 -0.3473 4.2740 -0.2418

JOB |

Energies

Energy Value Units
SCF Done: -713.198956984 Eh
Zero-point correction 0.328443 Eh
Thermal correction to Energy 0.343933 Eh
Thermal correction to Enthalpy 0.344877 Eh
Thermal correction to Gibbs Free Energy 0.287418 Eh
Sum of electronic and zero-point Energies -712.870514 Eh
Sum of electronic and thermal Energies -712.855024 Eh
Sum of electronic and thermal Enthalpies -712.854080 Eh
Sum of electronic and thermal Free Energies -712.911539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8134 1.1727 -1.3495 1.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4157 -101.6337 -101.4493 0.4176 -4.5063 -0.3044

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