GENERAL INFO

Title: 000296091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186498
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: -670.634351989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3233 2.7447 -0.1066 3.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6996 -96.5920 -90.1715 2.5192 -2.7379 -2.3302

JOB |

Energies

Energy Value Units
SCF Done: -670.634348557 Eh
Zero-point correction 0.244114 Eh
Thermal correction to Energy 0.259583 Eh
Thermal correction to Enthalpy 0.260527 Eh
Thermal correction to Gibbs Free Energy 0.200673 Eh
Sum of electronic and zero-point Energies -670.390234 Eh
Sum of electronic and thermal Energies -670.374766 Eh
Sum of electronic and thermal Enthalpies -670.373822 Eh
Sum of electronic and thermal Free Energies -670.433676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5172 -2.5507 0.3189 3.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4017 -97.9503 -90.0835 0.2322 0.5275 -0.5237

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