GENERAL INFO

Title: 000284876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO2
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: -670.636696674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7641 -1.7113 -0.4401 3.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3191 -92.6678 -92.1908 -3.8327 2.4273 -3.1799

JOB |

Energies

Energy Value Units
SCF Done: -670.636688692 Eh
Zero-point correction 0.243535 Eh
Thermal correction to Energy 0.259362 Eh
Thermal correction to Enthalpy 0.260306 Eh
Thermal correction to Gibbs Free Energy 0.198514 Eh
Sum of electronic and zero-point Energies -670.393153 Eh
Sum of electronic and thermal Energies -670.377327 Eh
Sum of electronic and thermal Enthalpies -670.376383 Eh
Sum of electronic and thermal Free Energies -670.438175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1208 0.9959 -0.1891 3.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6502 -94.7846 -90.1760 -5.1346 -0.5863 -0.4696

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