GENERAL INFO

Title: 000054084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -962.582057764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4295 -4.7777 -2.6119 5.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3939 -135.4689 -137.5716 8.0073 8.3236 -3.9225

JOB |

Energies

Energy Value Units
SCF Done: -962.582028816 Eh
Zero-point correction 0.452540 Eh
Thermal correction to Energy 0.477365 Eh
Thermal correction to Enthalpy 0.478309 Eh
Thermal correction to Gibbs Free Energy 0.396004 Eh
Sum of electronic and zero-point Energies -962.129489 Eh
Sum of electronic and thermal Energies -962.104664 Eh
Sum of electronic and thermal Enthalpies -962.103720 Eh
Sum of electronic and thermal Free Energies -962.186025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0001 4.9879 1.6759 5.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1713 -134.0626 -136.7445 -11.8625 -6.6148 -3.8182

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