GENERAL INFO

Title: 000279476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175404
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: -863.501577880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9505 1.9058 2.8074 3.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2241 -107.0569 -114.0675 1.7936 -5.6260 2.3143

JOB |

Energies

Energy Value Units
SCF Done: -863.501592317 Eh
Zero-point correction 0.334435 Eh
Thermal correction to Energy 0.353365 Eh
Thermal correction to Enthalpy 0.354309 Eh
Thermal correction to Gibbs Free Energy 0.287908 Eh
Sum of electronic and zero-point Energies -863.167157 Eh
Sum of electronic and thermal Energies -863.148228 Eh
Sum of electronic and thermal Enthalpies -863.147283 Eh
Sum of electronic and thermal Free Energies -863.213685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1638 1.7518 -2.7504 3.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9714 -107.5086 -113.8017 -1.7521 -5.4643 -2.5466

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