GENERAL INFO

Title: 000184938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111831
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: -753.647340305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0507 0.3609 0.9590 1.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9155 -104.9500 -112.9524 -7.5031 -2.6271 -2.5642

JOB |

Energies

Energy Value Units
SCF Done: -753.647481815 Eh
Zero-point correction 0.378530 Eh
Thermal correction to Energy 0.396414 Eh
Thermal correction to Enthalpy 0.397358 Eh
Thermal correction to Gibbs Free Energy 0.333773 Eh
Sum of electronic and zero-point Energies -753.268952 Eh
Sum of electronic and thermal Energies -753.251068 Eh
Sum of electronic and thermal Enthalpies -753.250124 Eh
Sum of electronic and thermal Free Energies -753.313709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1435 0.3345 0.9596 1.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9937 -100.8800 -113.0042 -6.3024 -3.2441 -1.8632

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