GENERAL INFO

Title: 000057531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35894
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: -882.635922877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6676 4.1109 -0.1517 4.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4115 -132.1792 -121.0695 -0.4046 -0.9776 -10.2759

JOB |

Energies

Energy Value Units
SCF Done: -882.635964029 Eh
Zero-point correction 0.358080 Eh
Thermal correction to Energy 0.378745 Eh
Thermal correction to Enthalpy 0.379689 Eh
Thermal correction to Gibbs Free Energy 0.307117 Eh
Sum of electronic and zero-point Energies -882.277884 Eh
Sum of electronic and thermal Energies -882.257219 Eh
Sum of electronic and thermal Enthalpies -882.256275 Eh
Sum of electronic and thermal Free Energies -882.328847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6611 4.1039 0.2937 4.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4434 -130.7378 -123.4376 -0.2241 -1.0342 -11.5980

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