GENERAL INFO

Title: 000056739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -901.280193572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3108 1.1962 -1.6994 3.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5624 -131.3851 -124.3776 -1.1663 -1.9036 -4.3907

JOB |

Energies

Energy Value Units
SCF Done: -901.280150541 Eh
Zero-point correction 0.321478 Eh
Thermal correction to Energy 0.341916 Eh
Thermal correction to Enthalpy 0.342861 Eh
Thermal correction to Gibbs Free Energy 0.271071 Eh
Sum of electronic and zero-point Energies -900.958672 Eh
Sum of electronic and thermal Energies -900.938234 Eh
Sum of electronic and thermal Enthalpies -900.937290 Eh
Sum of electronic and thermal Free Energies -901.009079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4036 1.0515 -1.6645 3.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4550 -131.2573 -124.4429 -2.3643 -2.0810 -4.2276

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