GENERAL INFO

Title: 000280233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO4
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: -899.357183951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9508 5.4161 -0.3977 5.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6351 -92.6103 -115.1011 6.6924 6.0201 2.5612

JOB |

Energies

Energy Value Units
SCF Done: -899.357172342 Eh
Zero-point correction 0.307996 Eh
Thermal correction to Energy 0.327822 Eh
Thermal correction to Enthalpy 0.328767 Eh
Thermal correction to Gibbs Free Energy 0.258472 Eh
Sum of electronic and zero-point Energies -899.049176 Eh
Sum of electronic and thermal Energies -899.029350 Eh
Sum of electronic and thermal Enthalpies -899.028406 Eh
Sum of electronic and thermal Free Energies -899.098701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9874 -5.4209 -0.1863 5.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9740 -92.5063 -114.6751 6.1510 -5.8598 -4.3287

Report data Creative Commons License
This HTML file Creative Commons License