GENERAL INFO

Title: 000277252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N2O2
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: -959.017164823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5741 5.3232 2.2063 7.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0063 -132.2867 -128.9900 -6.7051 -1.9268 -3.7130

JOB |

Energies

Energy Value Units
SCF Done: -959.017032593 Eh
Zero-point correction 0.388426 Eh
Thermal correction to Energy 0.409819 Eh
Thermal correction to Enthalpy 0.410763 Eh
Thermal correction to Gibbs Free Energy 0.336630 Eh
Sum of electronic and zero-point Energies -958.628607 Eh
Sum of electronic and thermal Energies -958.607213 Eh
Sum of electronic and thermal Enthalpies -958.606269 Eh
Sum of electronic and thermal Free Energies -958.680403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4351 -4.2653 -2.5292 7.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8994 -133.0709 -128.5152 5.1114 1.9673 -3.1202

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