GENERAL INFO

Title: 000040800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27849
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: -960.196907821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4513 -4.3533 -3.9284 5.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3617 -127.1888 -136.2913 -11.6060 -5.3313 -0.5523

JOB |

Energies

Energy Value Units
SCF Done: -960.196876949 Eh
Zero-point correction 0.411490 Eh
Thermal correction to Energy 0.432560 Eh
Thermal correction to Enthalpy 0.433504 Eh
Thermal correction to Gibbs Free Energy 0.360443 Eh
Sum of electronic and zero-point Energies -959.785387 Eh
Sum of electronic and thermal Energies -959.764317 Eh
Sum of electronic and thermal Enthalpies -959.763373 Eh
Sum of electronic and thermal Free Energies -959.836434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3129 4.2458 4.0574 5.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8714 -128.0444 -136.8682 11.8169 5.8267 -1.0306

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