GENERAL INFO

Title: 000274910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169562
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: -863.460293198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2684 4.1211 1.1414 4.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2426 -110.9632 -115.9012 10.1480 0.7730 -3.1600

JOB |

Energies

Energy Value Units
SCF Done: -863.460290434 Eh
Zero-point correction 0.331087 Eh
Thermal correction to Energy 0.352287 Eh
Thermal correction to Enthalpy 0.353231 Eh
Thermal correction to Gibbs Free Energy 0.279435 Eh
Sum of electronic and zero-point Energies -863.129203 Eh
Sum of electronic and thermal Energies -863.108004 Eh
Sum of electronic and thermal Enthalpies -863.107060 Eh
Sum of electronic and thermal Free Energies -863.180856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3225 4.1008 1.1530 4.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4164 -111.1902 -115.9543 10.1713 0.3161 -3.5611

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