GENERAL INFO

Title: 000060341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -943.546583567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.0665 3.2913 1.6196 19.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3934 -96.4085 -116.7251 7.4819 -4.5593 -1.4665

JOB |

Energies

Energy Value Units
SCF Done: -943.546529662 Eh
Zero-point correction 0.425064 Eh
Thermal correction to Energy 0.448225 Eh
Thermal correction to Enthalpy 0.449169 Eh
Thermal correction to Gibbs Free Energy 0.370291 Eh
Sum of electronic and zero-point Energies -943.121466 Eh
Sum of electronic and thermal Energies -943.098305 Eh
Sum of electronic and thermal Enthalpies -943.097361 Eh
Sum of electronic and thermal Free Energies -943.176239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.0714 -0.4382 1.4476 18.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3472 -98.9341 -114.2640 -5.9042 -4.9952 -6.1481

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