GENERAL INFO

Title: 000290332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182688
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: -900.373581159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4031 1.3006 -0.9011 2.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3771 -103.8159 -123.3097 7.1955 2.6363 2.4855

JOB |

Energies

Energy Value Units
SCF Done: -900.373573686 Eh
Zero-point correction 0.319110 Eh
Thermal correction to Energy 0.337660 Eh
Thermal correction to Enthalpy 0.338604 Eh
Thermal correction to Gibbs Free Energy 0.272710 Eh
Sum of electronic and zero-point Energies -900.054464 Eh
Sum of electronic and thermal Energies -900.035914 Eh
Sum of electronic and thermal Enthalpies -900.034970 Eh
Sum of electronic and thermal Free Energies -900.100864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3854 -1.3525 -0.8709 2.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2405 -104.1962 -123.4067 7.3290 -2.3034 -2.2998

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