GENERAL INFO

Title: 000052020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -907.678954718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1007 3.3274 0.2911 14.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5096 -105.1965 -117.3206 9.2472 -4.7646 -2.2858

JOB |

Energies

Energy Value Units
SCF Done: -907.678920108 Eh
Zero-point correction 0.449946 Eh
Thermal correction to Energy 0.472791 Eh
Thermal correction to Enthalpy 0.473735 Eh
Thermal correction to Gibbs Free Energy 0.397287 Eh
Sum of electronic and zero-point Energies -907.228974 Eh
Sum of electronic and thermal Energies -907.206129 Eh
Sum of electronic and thermal Enthalpies -907.205185 Eh
Sum of electronic and thermal Free Energies -907.281633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1511 1.4281 0.6031 13.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6071 -107.3581 -117.2731 0.9562 -2.2309 -3.1814

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