GENERAL INFO

Title: 000058600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2 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: -922.132618441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5179 1.3488 -2.0660 3.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2700 -126.8407 -127.8540 3.5105 -13.5155 1.0635

JOB |

Energies

Energy Value Units
SCF Done: -922.132585231 Eh
Zero-point correction 0.403552 Eh
Thermal correction to Energy 0.425093 Eh
Thermal correction to Enthalpy 0.426037 Eh
Thermal correction to Gibbs Free Energy 0.349192 Eh
Sum of electronic and zero-point Energies -921.729033 Eh
Sum of electronic and thermal Energies -921.707493 Eh
Sum of electronic and thermal Enthalpies -921.706548 Eh
Sum of electronic and thermal Free Energies -921.783394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4874 -2.1389 1.2886 3.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9572 -127.9387 -127.0254 -8.5782 10.2610 1.1914

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