GENERAL INFO

Title: 000041240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -886.244868698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4912 3.1902 0.0574 3.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7090 -136.7470 -123.9580 0.5482 2.1762 -2.4169

JOB |

Energies

Energy Value Units
SCF Done: -886.244778612 Eh
Zero-point correction 0.426501 Eh
Thermal correction to Energy 0.448706 Eh
Thermal correction to Enthalpy 0.449650 Eh
Thermal correction to Gibbs Free Energy 0.373856 Eh
Sum of electronic and zero-point Energies -885.818278 Eh
Sum of electronic and thermal Energies -885.796073 Eh
Sum of electronic and thermal Enthalpies -885.795129 Eh
Sum of electronic and thermal Free Energies -885.870923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6897 2.7310 1.4464 3.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7520 -132.7708 -127.7086 -1.1939 2.2672 -6.7696

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