GENERAL INFO

Title: 000265588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166497
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: -632.515706200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7924 -0.3276 1.9953 3.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8147 -88.1692 -87.9390 5.2890 -5.5704 -5.5738

JOB |

Energies

Energy Value Units
SCF Done: -632.515689919 Eh
Zero-point correction 0.238869 Eh
Thermal correction to Energy 0.253080 Eh
Thermal correction to Enthalpy 0.254024 Eh
Thermal correction to Gibbs Free Energy 0.197273 Eh
Sum of electronic and zero-point Energies -632.276821 Eh
Sum of electronic and thermal Energies -632.262610 Eh
Sum of electronic and thermal Enthalpies -632.261666 Eh
Sum of electronic and thermal Free Energies -632.318417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7735 -1.6989 -1.1437 3.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0591 -91.0502 -85.7743 4.1946 5.6966 4.4630

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