GENERAL INFO

Title: 000139973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -708.669654292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2148 -0.0693 -0.0844 0.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6086 -102.8955 -95.8357 0.8617 0.0671 -3.4310

JOB |

Energies

Energy Value Units
SCF Done: -708.669649410 Eh
Zero-point correction 0.250591 Eh
Thermal correction to Energy 0.266236 Eh
Thermal correction to Enthalpy 0.267180 Eh
Thermal correction to Gibbs Free Energy 0.207121 Eh
Sum of electronic and zero-point Energies -708.419059 Eh
Sum of electronic and thermal Energies -708.403413 Eh
Sum of electronic and thermal Enthalpies -708.402469 Eh
Sum of electronic and thermal Free Energies -708.462528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2164 0.0685 0.0798 0.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7091 -103.1402 -95.5449 -1.4117 -0.2149 -3.0937

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