GENERAL INFO

Title: 000273879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO5
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: -972.184145842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0046 -0.6406 -2.9028 4.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7820 -115.6488 -124.5474 6.9679 11.4483 -11.2028

JOB |

Energies

Energy Value Units
SCF Done: -972.184041614 Eh
Zero-point correction 0.272347 Eh
Thermal correction to Energy 0.290005 Eh
Thermal correction to Enthalpy 0.290949 Eh
Thermal correction to Gibbs Free Energy 0.223913 Eh
Sum of electronic and zero-point Energies -971.911694 Eh
Sum of electronic and thermal Energies -971.894037 Eh
Sum of electronic and thermal Enthalpies -971.893092 Eh
Sum of electronic and thermal Free Energies -971.960129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8569 -0.4365 -3.0846 4.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4234 -113.8029 -127.9248 4.8173 10.6890 -10.5589

Report data Creative Commons License
This HTML file Creative Commons License