GENERAL INFO

Title: 000232323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139262
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: -632.555562120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1506 -0.1679 -1.1738 1.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7743 -72.3338 -89.9723 5.0374 3.0372 2.4025

JOB |

Energies

Energy Value Units
SCF Done: -632.555509865 Eh
Zero-point correction 0.239004 Eh
Thermal correction to Energy 0.253610 Eh
Thermal correction to Enthalpy 0.254554 Eh
Thermal correction to Gibbs Free Energy 0.195638 Eh
Sum of electronic and zero-point Energies -632.316506 Eh
Sum of electronic and thermal Energies -632.301900 Eh
Sum of electronic and thermal Enthalpies -632.300956 Eh
Sum of electronic and thermal Free Energies -632.359872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1518 0.2224 1.1639 1.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5271 -72.0247 -90.2210 -4.9979 -2.5926 1.4741

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