GENERAL INFO

Title: 000289509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2O2
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: -957.836443617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4685 -0.5387 1.4267 4.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8955 -125.0742 -130.3238 -21.7060 8.4947 5.7002

JOB |

Energies

Energy Value Units
SCF Done: -957.836336639 Eh
Zero-point correction 0.367702 Eh
Thermal correction to Energy 0.387540 Eh
Thermal correction to Enthalpy 0.388485 Eh
Thermal correction to Gibbs Free Energy 0.319853 Eh
Sum of electronic and zero-point Energies -957.468635 Eh
Sum of electronic and thermal Energies -957.448796 Eh
Sum of electronic and thermal Enthalpies -957.447852 Eh
Sum of electronic and thermal Free Energies -957.516484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4761 0.8676 -1.2246 4.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6282 -128.2519 -129.6351 22.7741 -7.4279 5.4467

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