GENERAL INFO

Title: 000057844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -791.679666992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3886 -0.9930 -0.1961 1.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9878 -116.1315 -113.6268 1.2778 0.2475 0.3583

JOB |

Energies

Energy Value Units
SCF Done: -791.679571649 Eh
Zero-point correction 0.385334 Eh
Thermal correction to Energy 0.403202 Eh
Thermal correction to Enthalpy 0.404146 Eh
Thermal correction to Gibbs Free Energy 0.338969 Eh
Sum of electronic and zero-point Energies -791.294238 Eh
Sum of electronic and thermal Energies -791.276370 Eh
Sum of electronic and thermal Enthalpies -791.275426 Eh
Sum of electronic and thermal Free Energies -791.340603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5786 -0.8779 -0.2642 1.0841

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8662 -116.2735 -113.6023 -0.0779 -0.1822 -0.0354

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