GENERAL INFO

Title: 000003164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 2 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: -960.190465543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1024 -5.6814 0.9344 5.7586

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0410 -136.6769 -119.7874 -10.2707 -4.8600 -7.3073

JOB |

Energies

Energy Value Units
SCF Done: -960.190456456 Eh
Zero-point correction 0.412220 Eh
Thermal correction to Energy 0.433201 Eh
Thermal correction to Enthalpy 0.434145 Eh
Thermal correction to Gibbs Free Energy 0.358869 Eh
Sum of electronic and zero-point Energies -959.778237 Eh
Sum of electronic and thermal Energies -959.757255 Eh
Sum of electronic and thermal Enthalpies -959.756311 Eh
Sum of electronic and thermal Free Energies -959.831588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0376 5.6999 -0.8198 5.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8265 -136.8993 -120.1563 10.8594 4.8577 -7.4284

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