GENERAL INFO

Title: 000228819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142069
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: -632.561535125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2609 -1.2312 0.2121 1.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5150 -75.7059 -83.0528 -7.1370 5.1233 -3.9291

JOB |

Energies

Energy Value Units
SCF Done: -632.561544975 Eh
Zero-point correction 0.238498 Eh
Thermal correction to Energy 0.252859 Eh
Thermal correction to Enthalpy 0.253803 Eh
Thermal correction to Gibbs Free Energy 0.196266 Eh
Sum of electronic and zero-point Energies -632.323047 Eh
Sum of electronic and thermal Energies -632.308686 Eh
Sum of electronic and thermal Enthalpies -632.307742 Eh
Sum of electronic and thermal Free Energies -632.365279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1156 1.3508 -0.2866 1.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7869 -78.0430 -82.2652 7.5965 -5.9857 -3.8996

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