GENERAL INFO

Title: 000039021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24639
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: -882.646237831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1472 1.3260 -0.7062 1.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8076 -121.2870 -130.2901 5.6898 1.9538 -0.1702

JOB |

Energies

Energy Value Units
SCF Done: -882.646268394 Eh
Zero-point correction 0.359844 Eh
Thermal correction to Energy 0.380169 Eh
Thermal correction to Enthalpy 0.381113 Eh
Thermal correction to Gibbs Free Energy 0.309266 Eh
Sum of electronic and zero-point Energies -882.286424 Eh
Sum of electronic and thermal Energies -882.266099 Eh
Sum of electronic and thermal Enthalpies -882.265155 Eh
Sum of electronic and thermal Free Energies -882.337002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0755 -1.3418 0.6880 1.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8755 -122.9694 -129.9168 -2.0821 -3.3433 -0.2926

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