GENERAL INFO

Title: 000159983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 O 7
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: -1295.47124607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7221 -0.6380 -0.2387 1.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9964 -146.2169 -161.7973 12.0545 -4.4606 7.7360

JOB |

Energies

Energy Value Units
SCF Done: -1295.47123171 Eh
Zero-point correction 0.378260 Eh
Thermal correction to Energy 0.404211 Eh
Thermal correction to Enthalpy 0.405155 Eh
Thermal correction to Gibbs Free Energy 0.317955 Eh
Sum of electronic and zero-point Energies -1295.092971 Eh
Sum of electronic and thermal Energies -1295.067021 Eh
Sum of electronic and thermal Enthalpies -1295.066076 Eh
Sum of electronic and thermal Free Energies -1295.153276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7278 -0.3831 0.5461 1.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9875 -154.4030 -153.0601 -0.0660 -13.3704 -10.3825

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