GENERAL INFO

Title: 000231907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139625
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: -900.310295787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6124 -0.4042 -0.0304 1.6626

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3995 -117.2537 -124.3163 -2.5316 -0.2624 3.2832

JOB |

Energies

Energy Value Units
SCF Done: -900.310349510 Eh
Zero-point correction 0.318074 Eh
Thermal correction to Energy 0.337343 Eh
Thermal correction to Enthalpy 0.338287 Eh
Thermal correction to Gibbs Free Energy 0.268563 Eh
Sum of electronic and zero-point Energies -899.992275 Eh
Sum of electronic and thermal Energies -899.973007 Eh
Sum of electronic and thermal Enthalpies -899.972063 Eh
Sum of electronic and thermal Free Energies -900.041787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3735 -0.1181 0.9291 1.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7877 -118.4894 -120.1845 0.3303 5.1351 -4.0274

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