GENERAL INFO

Title: 000246157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO2
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: -633.679974803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2763 -1.4320 -0.9911 2.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8428 -73.2409 -89.8296 -5.6084 -1.9028 -0.4078

JOB |

Energies

Energy Value Units
SCF Done: -633.679968766 Eh
Zero-point correction 0.261218 Eh
Thermal correction to Energy 0.276492 Eh
Thermal correction to Enthalpy 0.277436 Eh
Thermal correction to Gibbs Free Energy 0.218150 Eh
Sum of electronic and zero-point Energies -633.418750 Eh
Sum of electronic and thermal Energies -633.403476 Eh
Sum of electronic and thermal Enthalpies -633.402532 Eh
Sum of electronic and thermal Free Energies -633.461818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7697 -0.9390 0.8047 2.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1449 -77.4734 -90.0696 5.6256 0.0453 1.8692

Report data Creative Commons License
This HTML file Creative Commons License