GENERAL INFO

Title: 000257384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO3
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: -900.327320644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1967 -0.6429 -0.3292 4.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9374 -128.0755 -123.2046 4.8958 -6.2861 10.2850

JOB |

Energies

Energy Value Units
SCF Done: -900.327346252 Eh
Zero-point correction 0.312832 Eh
Thermal correction to Energy 0.334077 Eh
Thermal correction to Enthalpy 0.335021 Eh
Thermal correction to Gibbs Free Energy 0.261294 Eh
Sum of electronic and zero-point Energies -900.014515 Eh
Sum of electronic and thermal Energies -899.993269 Eh
Sum of electronic and thermal Enthalpies -899.992325 Eh
Sum of electronic and thermal Free Energies -900.066052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1728 -0.7074 0.4653 4.2579

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9998 -132.2549 -119.3846 -5.2081 -5.7478 -7.9682

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