GENERAL INFO

Title: 000279712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26N2O2
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: -960.192168431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7523 0.6390 -3.8399 5.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2851 -127.7710 -134.3467 -2.5609 -7.9915 1.2574

JOB |

Energies

Energy Value Units
SCF Done: -960.192118136 Eh
Zero-point correction 0.411532 Eh
Thermal correction to Energy 0.431529 Eh
Thermal correction to Enthalpy 0.432473 Eh
Thermal correction to Gibbs Free Energy 0.362369 Eh
Sum of electronic and zero-point Energies -959.780586 Eh
Sum of electronic and thermal Energies -959.760589 Eh
Sum of electronic and thermal Enthalpies -959.759645 Eh
Sum of electronic and thermal Free Energies -959.829749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9262 0.7587 -3.6393 5.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0542 -128.0646 -133.4547 -2.1967 -8.5107 1.1907

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