GENERAL INFO

Title: 000064226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 2 O 1
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: -887.466518557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8140 3.5303 0.0973 3.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2348 -130.1765 -128.7532 -0.6990 -2.7452 -1.3338

JOB |

Energies

Energy Value Units
SCF Done: -887.466515127 Eh
Zero-point correction 0.456343 Eh
Thermal correction to Energy 0.475482 Eh
Thermal correction to Enthalpy 0.476426 Eh
Thermal correction to Gibbs Free Energy 0.406904 Eh
Sum of electronic and zero-point Energies -887.010172 Eh
Sum of electronic and thermal Energies -886.991033 Eh
Sum of electronic and thermal Enthalpies -886.990089 Eh
Sum of electronic and thermal Free Energies -887.059611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7723 3.4087 0.9575 3.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0692 -129.4295 -129.4909 0.3600 -2.6446 -1.4911

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