GENERAL INFO

Title: 000053756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35142
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: -922.113828478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7961 -0.7633 -4.2210 4.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9512 -122.4492 -131.4299 -3.1154 -9.6037 -1.0918

JOB |

Energies

Energy Value Units
SCF Done: -922.113830536 Eh
Zero-point correction 0.403437 Eh
Thermal correction to Energy 0.424848 Eh
Thermal correction to Enthalpy 0.425792 Eh
Thermal correction to Gibbs Free Energy 0.350885 Eh
Sum of electronic and zero-point Energies -921.710394 Eh
Sum of electronic and thermal Energies -921.688983 Eh
Sum of electronic and thermal Enthalpies -921.688038 Eh
Sum of electronic and thermal Free Energies -921.762945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9709 -2.1256 3.6358 4.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4273 -124.5170 -128.8429 6.2044 -8.1138 3.4879

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