GENERAL INFO

Title: 000218529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N2O
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: -883.899488914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9082 1.9722 -3.3602 4.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6055 -130.1587 -124.0563 -2.9325 2.6176 -5.4687

JOB |

Energies

Energy Value Units
SCF Done: -883.899470991 Eh
Zero-point correction 0.381932 Eh
Thermal correction to Energy 0.403718 Eh
Thermal correction to Enthalpy 0.404663 Eh
Thermal correction to Gibbs Free Energy 0.326249 Eh
Sum of electronic and zero-point Energies -883.517539 Eh
Sum of electronic and thermal Energies -883.495753 Eh
Sum of electronic and thermal Enthalpies -883.494808 Eh
Sum of electronic and thermal Free Energies -883.573222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9429 -0.1618 -3.8844 4.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9630 -133.4251 -121.1573 -0.1709 -2.6078 0.4536

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