GENERAL INFO

Title: 000235809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30N2O2
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: -962.619355034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0002 0.0831 0.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1714 -149.5148 -131.5312 22.1379 0.0035 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -962.619293027 Eh
Zero-point correction 0.459564 Eh
Thermal correction to Energy 0.481028 Eh
Thermal correction to Enthalpy 0.481973 Eh
Thermal correction to Gibbs Free Energy 0.407580 Eh
Sum of electronic and zero-point Energies -962.159729 Eh
Sum of electronic and thermal Energies -962.138265 Eh
Sum of electronic and thermal Enthalpies -962.137321 Eh
Sum of electronic and thermal Free Energies -962.211713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0002 -0.0830 0.0830

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4616 -150.2258 -131.5311 -21.8620 -0.0136 -0.0093

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