GENERAL INFO

Title: 000003236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2071
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: -791.701896759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6362 4.0661 1.5209 4.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4542 -123.4380 -116.7225 2.3671 1.2957 -1.7235

JOB |

Energies

Energy Value Units
SCF Done: -791.701793246 Eh
Zero-point correction 0.382527 Eh
Thermal correction to Energy 0.401237 Eh
Thermal correction to Enthalpy 0.402181 Eh
Thermal correction to Gibbs Free Energy 0.333822 Eh
Sum of electronic and zero-point Energies -791.319266 Eh
Sum of electronic and thermal Energies -791.300556 Eh
Sum of electronic and thermal Enthalpies -791.299612 Eh
Sum of electronic and thermal Free Energies -791.367971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7545 -4.3024 -0.4161 4.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1604 -124.6631 -116.2409 -2.3846 -0.7255 0.4991

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