GENERAL INFO

Title: 000282796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO2
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: -593.327723890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4461 2.7318 0.0061 4.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4128 -75.7445 -80.5863 -0.6869 0.0150 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -593.327716317 Eh
Zero-point correction 0.211581 Eh
Thermal correction to Energy 0.225100 Eh
Thermal correction to Enthalpy 0.226044 Eh
Thermal correction to Gibbs Free Energy 0.171179 Eh
Sum of electronic and zero-point Energies -593.116136 Eh
Sum of electronic and thermal Energies -593.102617 Eh
Sum of electronic and thermal Enthalpies -593.101673 Eh
Sum of electronic and thermal Free Energies -593.156538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3943 -2.7959 0.0053 4.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9703 -75.9031 -80.5862 -0.0854 -0.0154 -0.0082

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