GENERAL INFO

Title: 000248320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO2
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: -711.047019341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3220 1.3782 -1.1737 2.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2043 -91.9446 -99.4280 -1.8152 -2.7358 2.5086

JOB |

Energies

Energy Value Units
SCF Done: -711.047025282 Eh
Zero-point correction 0.295164 Eh
Thermal correction to Energy 0.312712 Eh
Thermal correction to Enthalpy 0.313656 Eh
Thermal correction to Gibbs Free Energy 0.244773 Eh
Sum of electronic and zero-point Energies -710.751862 Eh
Sum of electronic and thermal Energies -710.734313 Eh
Sum of electronic and thermal Enthalpies -710.733369 Eh
Sum of electronic and thermal Free Energies -710.802252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3697 -1.6187 0.7274 2.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7319 -93.7289 -97.4270 0.6170 3.4299 4.0079

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