GENERAL INFO

Title: 000226659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO4
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: -975.539873130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9235 0.8828 1.5134 1.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9076 -133.9663 -118.5311 15.9341 -6.2675 5.4630

JOB |

Energies

Energy Value Units
SCF Done: -975.539918619 Eh
Zero-point correction 0.321724 Eh
Thermal correction to Energy 0.341654 Eh
Thermal correction to Enthalpy 0.342598 Eh
Thermal correction to Gibbs Free Energy 0.271160 Eh
Sum of electronic and zero-point Energies -975.218195 Eh
Sum of electronic and thermal Energies -975.198265 Eh
Sum of electronic and thermal Enthalpies -975.197321 Eh
Sum of electronic and thermal Free Energies -975.268759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9738 0.7553 -1.5505 1.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1384 -130.3081 -118.1154 -17.9475 -6.3885 -4.2121

Report data Creative Commons License
This HTML file Creative Commons License