GENERAL INFO

Title: 000253180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO3
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: -824.208791802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0348 4.2867 3.8813 6.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0458 -112.7196 -109.3649 4.3089 -1.0659 -11.5457

JOB |

Energies

Energy Value Units
SCF Done: -824.208790914 Eh
Zero-point correction 0.300767 Eh
Thermal correction to Energy 0.320886 Eh
Thermal correction to Enthalpy 0.321830 Eh
Thermal correction to Gibbs Free Energy 0.250113 Eh
Sum of electronic and zero-point Energies -823.908024 Eh
Sum of electronic and thermal Energies -823.887905 Eh
Sum of electronic and thermal Enthalpies -823.886961 Eh
Sum of electronic and thermal Free Energies -823.958678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0221 3.0820 4.9011 6.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9089 -106.7277 -115.7673 4.7710 0.5522 -11.3918

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