GENERAL INFO

Title: 000277936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177328
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: -593.303094772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1065 1.3916 -1.5184 2.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8272 -63.9191 -84.7098 3.8812 -6.2024 4.0942

JOB |

Energies

Energy Value Units
SCF Done: -593.303114665 Eh
Zero-point correction 0.212631 Eh
Thermal correction to Energy 0.225443 Eh
Thermal correction to Enthalpy 0.226387 Eh
Thermal correction to Gibbs Free Energy 0.171149 Eh
Sum of electronic and zero-point Energies -593.090483 Eh
Sum of electronic and thermal Energies -593.077672 Eh
Sum of electronic and thermal Enthalpies -593.076728 Eh
Sum of electronic and thermal Free Energies -593.131966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0680 1.1755 -1.7151 2.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6316 -63.8502 -84.2517 3.7964 -6.8271 2.1761

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