GENERAL INFO

Title: 000107146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 O 1
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: -882.621507482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5323 -3.9369 -2.2937 4.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2794 -129.7349 -112.0245 -6.5757 -6.2581 -1.6317

JOB |

Energies

Energy Value Units
SCF Done: -882.621499071 Eh
Zero-point correction 0.357548 Eh
Thermal correction to Energy 0.378750 Eh
Thermal correction to Enthalpy 0.379695 Eh
Thermal correction to Gibbs Free Energy 0.304343 Eh
Sum of electronic and zero-point Energies -882.263951 Eh
Sum of electronic and thermal Energies -882.242749 Eh
Sum of electronic and thermal Enthalpies -882.241805 Eh
Sum of electronic and thermal Free Energies -882.317156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5413 -3.8098 -2.4970 4.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4158 -129.8340 -111.7984 -5.4895 -5.4368 -2.7581

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