GENERAL INFO

Title: 000098041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 2
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: -904.889792311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4596 0.3080 0.0191 0.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4150 -119.3868 -129.0617 1.2852 -4.3742 -0.4880

JOB |

Energies

Energy Value Units
SCF Done: -904.889816901 Eh
Zero-point correction 0.386892 Eh
Thermal correction to Energy 0.410360 Eh
Thermal correction to Enthalpy 0.411304 Eh
Thermal correction to Gibbs Free Energy 0.332258 Eh
Sum of electronic and zero-point Energies -904.502925 Eh
Sum of electronic and thermal Energies -904.479457 Eh
Sum of electronic and thermal Enthalpies -904.478513 Eh
Sum of electronic and thermal Free Energies -904.557559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4508 -0.3202 0.0296 0.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3783 -119.2454 -129.1337 1.7544 4.2023 0.3525

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