GENERAL INFO

Title: 000162921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 2
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: -866.828697355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0419 1.7524 0.0094 1.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0542 -117.2810 -113.2024 5.0162 -12.9574 4.4972

JOB |

Energies

Energy Value Units
SCF Done: -866.828606710 Eh
Zero-point correction 0.389954 Eh
Thermal correction to Energy 0.408710 Eh
Thermal correction to Enthalpy 0.409654 Eh
Thermal correction to Gibbs Free Energy 0.342565 Eh
Sum of electronic and zero-point Energies -866.438653 Eh
Sum of electronic and thermal Energies -866.419897 Eh
Sum of electronic and thermal Enthalpies -866.418952 Eh
Sum of electronic and thermal Free Energies -866.486041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1796 -1.7412 0.1020 1.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4930 -116.7181 -112.6535 4.9358 13.0783 -2.5856

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