GENERAL INFO

Title: 000272504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO8
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: -1312.96046492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5587 -2.8438 4.4836 5.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5594 -114.9117 -160.3919 2.6749 3.2495 7.0042

JOB |

Energies

Energy Value Units
SCF Done: -1312.96043550 Eh
Zero-point correction 0.317747 Eh
Thermal correction to Energy 0.344890 Eh
Thermal correction to Enthalpy 0.345834 Eh
Thermal correction to Gibbs Free Energy 0.258894 Eh
Sum of electronic and zero-point Energies -1312.642689 Eh
Sum of electronic and thermal Energies -1312.615546 Eh
Sum of electronic and thermal Enthalpies -1312.614601 Eh
Sum of electronic and thermal Free Energies -1312.701541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2399 -2.8502 -4.5084 5.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7214 -114.5254 -161.5397 -2.8986 4.8086 -6.8271

Report data Creative Commons License
This HTML file Creative Commons License