GENERAL INFO

Title: 000222907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO3
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: -901.494714220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5484 -2.0072 -2.4725 3.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5503 -122.8163 -118.3489 21.3749 15.7697 -10.5491

JOB |

Energies

Energy Value Units
SCF Done: -901.494758375 Eh
Zero-point correction 0.342005 Eh
Thermal correction to Energy 0.360215 Eh
Thermal correction to Enthalpy 0.361159 Eh
Thermal correction to Gibbs Free Energy 0.296063 Eh
Sum of electronic and zero-point Energies -901.152753 Eh
Sum of electronic and thermal Energies -901.134543 Eh
Sum of electronic and thermal Enthalpies -901.133599 Eh
Sum of electronic and thermal Free Energies -901.198695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4478 -2.2318 -2.3374 3.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5766 -128.1482 -116.1729 21.9790 13.9527 -10.8103

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