GENERAL INFO

Title: 000269346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163695
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: -959.046512563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2738 2.4862 -1.3395 2.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5322 -133.4029 -141.4030 13.3819 18.9240 -1.3527

JOB |

Energies

Energy Value Units
SCF Done: -959.046339083 Eh
Zero-point correction 0.389461 Eh
Thermal correction to Energy 0.409186 Eh
Thermal correction to Enthalpy 0.410130 Eh
Thermal correction to Gibbs Free Energy 0.336999 Eh
Sum of electronic and zero-point Energies -958.656878 Eh
Sum of electronic and thermal Energies -958.637153 Eh
Sum of electronic and thermal Enthalpies -958.636209 Eh
Sum of electronic and thermal Free Energies -958.709340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2879 -0.0713 2.8220 2.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2651 -140.9142 -135.1502 -22.8356 2.4847 -2.5147

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