GENERAL INFO

Title: 000283079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180486
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: -824.214119868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6179 -2.4024 -0.0450 3.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1374 -125.6395 -102.5124 -0.1169 3.4433 -4.8958

JOB |

Energies

Energy Value Units
SCF Done: -824.214166972 Eh
Zero-point correction 0.310369 Eh
Thermal correction to Energy 0.325721 Eh
Thermal correction to Enthalpy 0.326666 Eh
Thermal correction to Gibbs Free Energy 0.268357 Eh
Sum of electronic and zero-point Energies -823.903798 Eh
Sum of electronic and thermal Energies -823.888446 Eh
Sum of electronic and thermal Enthalpies -823.887501 Eh
Sum of electronic and thermal Free Energies -823.945810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6174 2.3940 -0.2178 3.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1733 -125.0277 -103.0257 -0.2238 -3.6388 6.1456

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