GENERAL INFO

Title: 000046460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31234
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: -906.081279297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8795 -0.8420 2.0811 3.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9434 -112.6652 -133.7612 -11.1387 7.6534 -1.2388

JOB |

Energies

Energy Value Units
SCF Done: -906.081265230 Eh
Zero-point correction 0.412728 Eh
Thermal correction to Energy 0.435148 Eh
Thermal correction to Enthalpy 0.436093 Eh
Thermal correction to Gibbs Free Energy 0.362681 Eh
Sum of electronic and zero-point Energies -905.668537 Eh
Sum of electronic and thermal Energies -905.646117 Eh
Sum of electronic and thermal Enthalpies -905.645173 Eh
Sum of electronic and thermal Free Energies -905.718584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7018 1.6927 -1.7798 3.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4248 -117.2120 -132.7245 13.7125 -4.5604 3.7627

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