GENERAL INFO

Title: 000113957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87340
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: -753.621229649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2507 0.3998 0.7859 1.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2880 -108.0190 -106.2328 -3.1381 4.0926 3.6306

JOB |

Energies

Energy Value Units
SCF Done: -753.621075993 Eh
Zero-point correction 0.377580 Eh
Thermal correction to Energy 0.395028 Eh
Thermal correction to Enthalpy 0.395972 Eh
Thermal correction to Gibbs Free Energy 0.330389 Eh
Sum of electronic and zero-point Energies -753.243496 Eh
Sum of electronic and thermal Energies -753.226048 Eh
Sum of electronic and thermal Enthalpies -753.225104 Eh
Sum of electronic and thermal Free Energies -753.290687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2960 0.2250 -0.7819 1.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0095 -109.4371 -104.4883 3.9086 3.3566 -2.8436

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