GENERAL INFO

Title: 000237420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO8
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: -1199.98340599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1455 3.9140 1.0543 4.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8769 -119.1259 -149.7191 0.3112 -3.5516 -2.7981

JOB |

Energies

Energy Value Units
SCF Done: -1199.98346091 Eh
Zero-point correction 0.317826 Eh
Thermal correction to Energy 0.345180 Eh
Thermal correction to Enthalpy 0.346124 Eh
Thermal correction to Gibbs Free Energy 0.254813 Eh
Sum of electronic and zero-point Energies -1199.665635 Eh
Sum of electronic and thermal Energies -1199.638281 Eh
Sum of electronic and thermal Enthalpies -1199.637336 Eh
Sum of electronic and thermal Free Energies -1199.728648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8472 -3.9447 0.4137 4.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6879 -120.9011 -147.2157 -4.8841 2.7640 8.9193

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