GENERAL INFO

Title: 000101684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82562
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: -753.649960427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1486 2.8950 -1.6135 3.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6550 -119.8122 -106.1614 9.7392 -0.3286 3.2174

JOB |

Energies

Energy Value Units
SCF Done: -753.649875000 Eh
Zero-point correction 0.382169 Eh
Thermal correction to Energy 0.397906 Eh
Thermal correction to Enthalpy 0.398850 Eh
Thermal correction to Gibbs Free Energy 0.341186 Eh
Sum of electronic and zero-point Energies -753.267706 Eh
Sum of electronic and thermal Energies -753.251969 Eh
Sum of electronic and thermal Enthalpies -753.251025 Eh
Sum of electronic and thermal Free Energies -753.308689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7051 -3.0903 -1.5036 3.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2488 -122.6043 -105.8445 8.2695 -0.3506 -2.7431

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