GENERAL INFO

Title: 000227772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142918
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: -632.546199587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3897 -0.0198 0.9157 0.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4332 -81.6592 -84.7384 -0.7731 5.0512 -0.5650

JOB |

Energies

Energy Value Units
SCF Done: -632.546191869 Eh
Zero-point correction 0.239995 Eh
Thermal correction to Energy 0.254474 Eh
Thermal correction to Enthalpy 0.255418 Eh
Thermal correction to Gibbs Free Energy 0.195445 Eh
Sum of electronic and zero-point Energies -632.306197 Eh
Sum of electronic and thermal Energies -632.291718 Eh
Sum of electronic and thermal Enthalpies -632.290774 Eh
Sum of electronic and thermal Free Energies -632.350747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3995 0.0435 0.9106 0.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4649 -81.6432 -84.8831 -0.8721 -4.7704 0.4158

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