GENERAL INFO

Title: 000089584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 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: -634.677388681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2364 0.5719 1.7916 2.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3312 -88.2472 -85.9807 1.8158 -10.0241 -0.2534

JOB |

Energies

Energy Value Units
SCF Done: -634.677362135 Eh
Zero-point correction 0.270893 Eh
Thermal correction to Energy 0.284614 Eh
Thermal correction to Enthalpy 0.285559 Eh
Thermal correction to Gibbs Free Energy 0.228928 Eh
Sum of electronic and zero-point Energies -634.406469 Eh
Sum of electronic and thermal Energies -634.392748 Eh
Sum of electronic and thermal Enthalpies -634.391803 Eh
Sum of electronic and thermal Free Energies -634.448434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1813 1.8718 -0.4080 2.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9953 -86.8518 -88.4328 -10.1808 -2.9702 -0.1115

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