GENERAL INFO

Title: 000253994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157849
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: -900.331318051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1753 -3.0909 0.8214 3.2030

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3360 -114.4972 -117.2051 15.0853 14.7571 -0.5503

JOB |

Energies

Energy Value Units
SCF Done: -900.331309615 Eh
Zero-point correction 0.317208 Eh
Thermal correction to Energy 0.336828 Eh
Thermal correction to Enthalpy 0.337772 Eh
Thermal correction to Gibbs Free Energy 0.266082 Eh
Sum of electronic and zero-point Energies -900.014102 Eh
Sum of electronic and thermal Energies -899.994481 Eh
Sum of electronic and thermal Enthalpies -899.993537 Eh
Sum of electronic and thermal Free Energies -900.065228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0762 2.5081 -1.9912 3.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7844 -113.7389 -116.6211 -19.7083 -7.3555 -2.1175

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