GENERAL INFO

Title: 000268475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164404
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: -709.834490157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5340 -2.5792 -0.2213 4.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8578 -87.9028 -96.7939 -13.6476 1.0657 1.4444

JOB |

Energies

Energy Value Units
SCF Done: -709.834467993 Eh
Zero-point correction 0.275343 Eh
Thermal correction to Energy 0.290667 Eh
Thermal correction to Enthalpy 0.291611 Eh
Thermal correction to Gibbs Free Energy 0.231620 Eh
Sum of electronic and zero-point Energies -709.559125 Eh
Sum of electronic and thermal Energies -709.543801 Eh
Sum of electronic and thermal Enthalpies -709.542857 Eh
Sum of electronic and thermal Free Energies -709.602848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5139 -2.6119 0.1324 4.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8441 -87.9569 -97.1040 -13.7548 3.0781 0.7423

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