GENERAL INFO

Title: 000211316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO3
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: -902.720726723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0211 -3.4972 1.3086 4.8031

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6673 -130.2386 -123.1876 -9.0793 4.1115 7.0737

JOB |

Energies

Energy Value Units
SCF Done: -902.720837259 Eh
Zero-point correction 0.362139 Eh
Thermal correction to Energy 0.382286 Eh
Thermal correction to Enthalpy 0.383230 Eh
Thermal correction to Gibbs Free Energy 0.313507 Eh
Sum of electronic and zero-point Energies -902.358698 Eh
Sum of electronic and thermal Energies -902.338551 Eh
Sum of electronic and thermal Enthalpies -902.337607 Eh
Sum of electronic and thermal Free Energies -902.407330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2101 -3.2613 1.4569 4.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0573 -132.8620 -119.0775 9.6458 -6.7592 3.6915

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