GENERAL INFO

Title: 000247218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H30N2O2
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: -924.558328763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -8.0308 0.0451 8.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3183 -140.7901 -126.7257 0.0334 7.3181 0.0567

JOB |

Energies

Energy Value Units
SCF Done: -924.558332519 Eh
Zero-point correction 0.449249 Eh
Thermal correction to Energy 0.472642 Eh
Thermal correction to Enthalpy 0.473586 Eh
Thermal correction to Gibbs Free Energy 0.391839 Eh
Sum of electronic and zero-point Energies -924.109083 Eh
Sum of electronic and thermal Energies -924.085691 Eh
Sum of electronic and thermal Enthalpies -924.084746 Eh
Sum of electronic and thermal Free Energies -924.166494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 8.0309 -0.0027 8.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3943 -141.2255 -126.6497 -0.0088 -7.5693 0.0110

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