GENERAL INFO

Title: 000229301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO2
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: -709.866299307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6509 0.1741 1.3334 2.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6950 -85.2412 -101.3680 -2.6081 -2.9740 -5.4501

JOB |

Energies

Energy Value Units
SCF Done: -709.866365900 Eh
Zero-point correction 0.274416 Eh
Thermal correction to Energy 0.289351 Eh
Thermal correction to Enthalpy 0.290295 Eh
Thermal correction to Gibbs Free Energy 0.231286 Eh
Sum of electronic and zero-point Energies -709.591950 Eh
Sum of electronic and thermal Energies -709.577015 Eh
Sum of electronic and thermal Enthalpies -709.576071 Eh
Sum of electronic and thermal Free Energies -709.635080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7575 0.5894 -1.0471 2.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0573 -84.6853 -102.9285 1.5384 2.3859 4.0536

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