GENERAL INFO

Title: 000003180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -906.088736971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9562 1.6948 -0.0084 3.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0155 -132.4827 -130.3957 -8.3091 -1.8810 -2.3888

JOB |

Energies

Energy Value Units
SCF Done: -906.088574633 Eh
Zero-point correction 0.414492 Eh
Thermal correction to Energy 0.435742 Eh
Thermal correction to Enthalpy 0.436687 Eh
Thermal correction to Gibbs Free Energy 0.360768 Eh
Sum of electronic and zero-point Energies -905.674083 Eh
Sum of electronic and thermal Energies -905.652832 Eh
Sum of electronic and thermal Enthalpies -905.651888 Eh
Sum of electronic and thermal Free Energies -905.727807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9653 -1.6521 -0.2948 3.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0840 -133.5634 -129.6561 -8.8415 -0.8220 1.6247

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