GENERAL INFO

Title: 000234798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO2
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: -632.572832817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3732 1.9761 -0.1361 2.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3734 -81.3920 -86.9838 3.7577 -0.4331 -0.7584

JOB |

Energies

Energy Value Units
SCF Done: -632.572859713 Eh
Zero-point correction 0.238562 Eh
Thermal correction to Energy 0.253170 Eh
Thermal correction to Enthalpy 0.254115 Eh
Thermal correction to Gibbs Free Energy 0.194187 Eh
Sum of electronic and zero-point Energies -632.334297 Eh
Sum of electronic and thermal Energies -632.319689 Eh
Sum of electronic and thermal Enthalpies -632.318745 Eh
Sum of electronic and thermal Free Energies -632.378673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1311 -2.1095 0.2836 2.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7449 -80.0342 -86.8638 -6.0299 1.2218 -1.1971

Report data Creative Commons License
This HTML file Creative Commons License