GENERAL INFO

Title: 000133635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -766.088548685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2498 -2.7634 0.0682 2.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2221 -98.5129 -110.1646 7.2024 -1.6388 5.3220

JOB |

Energies

Energy Value Units
SCF Done: -766.088500731 Eh
Zero-point correction 0.302307 Eh
Thermal correction to Energy 0.317103 Eh
Thermal correction to Enthalpy 0.318047 Eh
Thermal correction to Gibbs Free Energy 0.261397 Eh
Sum of electronic and zero-point Energies -765.786194 Eh
Sum of electronic and thermal Energies -765.771398 Eh
Sum of electronic and thermal Enthalpies -765.770454 Eh
Sum of electronic and thermal Free Energies -765.827103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2589 2.7636 0.0022 2.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3661 -98.8349 -109.8902 7.7241 1.6381 -5.5000

Report data Creative Commons License
This HTML file Creative Commons License