GENERAL INFO

Title: 000068912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 O 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: -961.390178954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3759 0.8613 -3.4851 3.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2931 -137.4087 -123.5131 -1.5911 -9.0248 8.0050

JOB |

Energies

Energy Value Units
SCF Done: -961.390157456 Eh
Zero-point correction 0.430618 Eh
Thermal correction to Energy 0.454402 Eh
Thermal correction to Enthalpy 0.455347 Eh
Thermal correction to Gibbs Free Energy 0.374810 Eh
Sum of electronic and zero-point Energies -960.959540 Eh
Sum of electronic and thermal Energies -960.935755 Eh
Sum of electronic and thermal Enthalpies -960.934811 Eh
Sum of electronic and thermal Free Energies -961.015347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3686 3.0842 -1.8435 3.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5636 -121.9145 -140.6193 -9.1961 2.5847 3.2998

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