GENERAL INFO

Title: 000208737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121881
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: -791.686977954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6935 -0.2008 0.9576 1.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7764 -119.0335 -114.7731 3.7509 1.0858 3.2769

JOB |

Energies

Energy Value Units
SCF Done: -791.686937903 Eh
Zero-point correction 0.383084 Eh
Thermal correction to Energy 0.402052 Eh
Thermal correction to Enthalpy 0.402997 Eh
Thermal correction to Gibbs Free Energy 0.336324 Eh
Sum of electronic and zero-point Energies -791.303854 Eh
Sum of electronic and thermal Energies -791.284886 Eh
Sum of electronic and thermal Enthalpies -791.283941 Eh
Sum of electronic and thermal Free Energies -791.350614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6847 0.2456 0.9537 1.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7459 -119.3474 -114.4604 3.7444 -1.4741 -3.1451

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