GENERAL INFO

Title: 000255256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156672
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: -958.926549692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -2.6773 0.0000 2.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3570 -131.3624 -128.2296 -0.0106 -17.2402 0.0111

JOB |

Energies

Energy Value Units
SCF Done: -958.926565037 Eh
Zero-point correction 0.383848 Eh
Thermal correction to Energy 0.406643 Eh
Thermal correction to Enthalpy 0.407587 Eh
Thermal correction to Gibbs Free Energy 0.330949 Eh
Sum of electronic and zero-point Energies -958.542717 Eh
Sum of electronic and thermal Energies -958.519922 Eh
Sum of electronic and thermal Enthalpies -958.518978 Eh
Sum of electronic and thermal Free Energies -958.595616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 2.6772 0.0007 2.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0773 -131.4833 -127.5094 -0.0045 17.6354 -0.0026

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