GENERAL INFO

Title: 000239410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO3
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: -863.506836602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3552 -1.4390 -4.6116 5.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9873 -115.4393 -121.6601 -17.5303 -23.1795 -5.8043

JOB |

Energies

Energy Value Units
SCF Done: -863.506836368 Eh
Zero-point correction 0.334662 Eh
Thermal correction to Energy 0.354262 Eh
Thermal correction to Enthalpy 0.355206 Eh
Thermal correction to Gibbs Free Energy 0.283364 Eh
Sum of electronic and zero-point Energies -863.172174 Eh
Sum of electronic and thermal Energies -863.152574 Eh
Sum of electronic and thermal Enthalpies -863.151630 Eh
Sum of electronic and thermal Free Energies -863.223473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6157 3.5781 3.0394 5.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2624 -120.7401 -113.5725 27.3305 11.0164 -3.4382

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