GENERAL INFO

Title: 000281329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175916
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: -632.540832810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2649 -0.3303 2.2247 3.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9598 -86.7299 -86.1600 1.6709 -8.1891 -0.1717

JOB |

Energies

Energy Value Units
SCF Done: -632.540870279 Eh
Zero-point correction 0.239260 Eh
Thermal correction to Energy 0.253171 Eh
Thermal correction to Enthalpy 0.254115 Eh
Thermal correction to Gibbs Free Energy 0.196888 Eh
Sum of electronic and zero-point Energies -632.301610 Eh
Sum of electronic and thermal Energies -632.287699 Eh
Sum of electronic and thermal Enthalpies -632.286755 Eh
Sum of electronic and thermal Free Energies -632.343983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9705 2.6255 -0.0031 3.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7010 -83.3279 -86.7886 -10.9601 -0.0298 -0.0378

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