GENERAL INFO

Title: 000294309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H34N2O2
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: -964.932367309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4078 -0.2324 3.9309 4.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2811 -132.4230 -140.5950 13.0034 -18.9002 3.6088

JOB |

Energies

Energy Value Units
SCF Done: -964.932297063 Eh
Zero-point correction 0.496879 Eh
Thermal correction to Energy 0.522017 Eh
Thermal correction to Enthalpy 0.522961 Eh
Thermal correction to Gibbs Free Energy 0.437301 Eh
Sum of electronic and zero-point Energies -964.435418 Eh
Sum of electronic and thermal Energies -964.410280 Eh
Sum of electronic and thermal Enthalpies -964.409336 Eh
Sum of electronic and thermal Free Energies -964.494996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4495 0.4325 -3.8984 4.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1472 -131.1091 -141.2239 -12.3827 18.9037 2.9814

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