GENERAL INFO

Title: 000131232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -907.681265480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5840 -3.7450 3.0763 13.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6757 -98.7625 -118.4552 3.9931 -11.0449 -6.4389

JOB |

Energies

Energy Value Units
SCF Done: -907.681166299 Eh
Zero-point correction 0.447317 Eh
Thermal correction to Energy 0.470710 Eh
Thermal correction to Enthalpy 0.471654 Eh
Thermal correction to Gibbs Free Energy 0.396310 Eh
Sum of electronic and zero-point Energies -907.233849 Eh
Sum of electronic and thermal Energies -907.210457 Eh
Sum of electronic and thermal Enthalpies -907.209513 Eh
Sum of electronic and thermal Free Energies -907.284857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0167 -5.1347 -3.0476 12.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0480 -96.1707 -117.8501 -7.4588 -14.2067 1.6159

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