GENERAL INFO

Title: 000246597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151605
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: -709.890017520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2407 1.7539 1.1962 2.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6047 -92.8115 -97.0910 1.8984 1.0273 2.6810

JOB |

Energies

Energy Value Units
SCF Done: -709.889979811 Eh
Zero-point correction 0.277454 Eh
Thermal correction to Energy 0.292012 Eh
Thermal correction to Enthalpy 0.292956 Eh
Thermal correction to Gibbs Free Energy 0.234396 Eh
Sum of electronic and zero-point Energies -709.612525 Eh
Sum of electronic and thermal Energies -709.597968 Eh
Sum of electronic and thermal Enthalpies -709.597024 Eh
Sum of electronic and thermal Free Energies -709.655584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2290 -1.9388 0.8810 2.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9816 -92.1231 -97.8670 2.0077 -1.5637 -1.8241

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