GENERAL INFO

Title: 000283667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178131
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: -632.521808539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0654 0.9135 0.0025 3.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4358 -80.0720 -77.8607 1.3656 -0.0066 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -632.521809766 Eh
Zero-point correction 0.238032 Eh
Thermal correction to Energy 0.252103 Eh
Thermal correction to Enthalpy 0.253047 Eh
Thermal correction to Gibbs Free Energy 0.195586 Eh
Sum of electronic and zero-point Energies -632.283778 Eh
Sum of electronic and thermal Energies -632.269707 Eh
Sum of electronic and thermal Enthalpies -632.268763 Eh
Sum of electronic and thermal Free Energies -632.326224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1124 0.7394 0.0019 3.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8514 -80.0024 -77.8615 2.1608 -0.0029 0.0001

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