GENERAL INFO

Title: 000208450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122051
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: -766.074963142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6746 1.0778 0.5305 4.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5356 -101.0881 -109.4659 6.9539 1.7538 2.3031

JOB |

Energies

Energy Value Units
SCF Done: -766.074884452 Eh
Zero-point correction 0.300382 Eh
Thermal correction to Energy 0.316286 Eh
Thermal correction to Enthalpy 0.317230 Eh
Thermal correction to Gibbs Free Energy 0.253954 Eh
Sum of electronic and zero-point Energies -765.774502 Eh
Sum of electronic and thermal Energies -765.758598 Eh
Sum of electronic and thermal Enthalpies -765.757654 Eh
Sum of electronic and thermal Free Energies -765.820930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5882 -1.4732 0.2660 4.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8347 -101.5763 -109.8484 7.7026 1.2745 1.1861

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