GENERAL INFO

Title: 000031037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20478
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: -791.698046029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3692 -1.6533 0.7738 1.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1405 -112.6601 -116.4316 5.5919 -2.6554 -2.3789

JOB |

Energies

Energy Value Units
SCF Done: -791.698051344 Eh
Zero-point correction 0.383591 Eh
Thermal correction to Energy 0.402226 Eh
Thermal correction to Enthalpy 0.403170 Eh
Thermal correction to Gibbs Free Energy 0.338488 Eh
Sum of electronic and zero-point Energies -791.314461 Eh
Sum of electronic and thermal Energies -791.295825 Eh
Sum of electronic and thermal Enthalpies -791.294881 Eh
Sum of electronic and thermal Free Energies -791.359563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3463 -1.6138 -0.8619 1.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2344 -112.8284 -116.0476 -5.5497 -3.1609 2.6996

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