GENERAL INFO

Title: 000257030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO
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: -634.736577184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7300 2.9725 -1.8125 3.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2728 -89.7355 -91.4377 -0.4822 0.2820 -2.8605

JOB |

Energies

Energy Value Units
SCF Done: -634.736623153 Eh
Zero-point correction 0.273429 Eh
Thermal correction to Energy 0.286898 Eh
Thermal correction to Enthalpy 0.287842 Eh
Thermal correction to Gibbs Free Energy 0.231762 Eh
Sum of electronic and zero-point Energies -634.463195 Eh
Sum of electronic and thermal Energies -634.449725 Eh
Sum of electronic and thermal Enthalpies -634.448781 Eh
Sum of electronic and thermal Free Energies -634.504861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7551 -3.3826 0.8006 3.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5119 -88.2628 -92.9274 -0.1185 -0.2018 -1.8726

Report data Creative Commons License
This HTML file Creative Commons License