GENERAL INFO

Title: 000106464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 3
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: -825.438460046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1579 3.7403 -0.9946 4.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2536 -110.8987 -107.5568 -22.5387 6.3764 3.9339

JOB |

Energies

Energy Value Units
SCF Done: -825.438418047 Eh
Zero-point correction 0.325104 Eh
Thermal correction to Energy 0.345808 Eh
Thermal correction to Enthalpy 0.346753 Eh
Thermal correction to Gibbs Free Energy 0.273222 Eh
Sum of electronic and zero-point Energies -825.113314 Eh
Sum of electronic and thermal Energies -825.092610 Eh
Sum of electronic and thermal Enthalpies -825.091665 Eh
Sum of electronic and thermal Free Energies -825.165196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6751 -4.0262 0.7890 4.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8403 -115.6230 -107.0953 21.0755 -3.2668 4.4917

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