GENERAL INFO

Title: 000158938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 35 N 1 O 3
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: -947.901102472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6276 0.1368 4.1682 4.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8558 -140.5718 -134.9044 9.3399 -33.9576 5.3487

JOB |

Energies

Energy Value Units
SCF Done: -947.901100365 Eh
Zero-point correction 0.498151 Eh
Thermal correction to Energy 0.525661 Eh
Thermal correction to Enthalpy 0.526605 Eh
Thermal correction to Gibbs Free Energy 0.434588 Eh
Sum of electronic and zero-point Energies -947.402950 Eh
Sum of electronic and thermal Energies -947.375439 Eh
Sum of electronic and thermal Enthalpies -947.374495 Eh
Sum of electronic and thermal Free Energies -947.466512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6435 -0.1067 -4.1629 4.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4446 -140.6691 -135.2519 -9.5650 33.8970 5.3039

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