GENERAL INFO

Title: 000277949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177317
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: -632.576880009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1812 0.5858 0.0248 5.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7972 -71.2747 -87.5236 9.9468 -0.1298 -0.1345

JOB |

Energies

Energy Value Units
SCF Done: -632.576889598 Eh
Zero-point correction 0.239460 Eh
Thermal correction to Energy 0.253945 Eh
Thermal correction to Enthalpy 0.254890 Eh
Thermal correction to Gibbs Free Energy 0.199263 Eh
Sum of electronic and zero-point Energies -632.337430 Eh
Sum of electronic and thermal Energies -632.322944 Eh
Sum of electronic and thermal Enthalpies -632.322000 Eh
Sum of electronic and thermal Free Energies -632.377626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1717 0.6645 0.0047 5.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0860 -70.8983 -87.5245 9.9530 -0.0051 0.0061

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