GENERAL INFO

Title: 000041249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 2
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: -812.261492094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6109 -0.7091 1.2620 2.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6651 -122.0023 -124.2519 -2.4260 -0.4234 -0.9385

JOB |

Energies

Energy Value Units
SCF Done: -812.261519287 Eh
Zero-point correction 0.444536 Eh
Thermal correction to Energy 0.466167 Eh
Thermal correction to Enthalpy 0.467111 Eh
Thermal correction to Gibbs Free Energy 0.393435 Eh
Sum of electronic and zero-point Energies -811.816983 Eh
Sum of electronic and thermal Energies -811.795352 Eh
Sum of electronic and thermal Enthalpies -811.794408 Eh
Sum of electronic and thermal Free Energies -811.868084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6431 1.3572 -0.3793 2.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0618 -122.2263 -124.4570 2.0483 1.7174 0.7598

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