GENERAL INFO

Title: 000170269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 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: -1239.00537801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0863 3.0126 0.7433 4.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3308 -164.5500 -141.5756 -22.8462 1.5658 -0.7016

JOB |

Energies

Energy Value Units
SCF Done: -1239.00536727 Eh
Zero-point correction 0.342058 Eh
Thermal correction to Energy 0.363180 Eh
Thermal correction to Enthalpy 0.364124 Eh
Thermal correction to Gibbs Free Energy 0.292971 Eh
Sum of electronic and zero-point Energies -1238.663309 Eh
Sum of electronic and thermal Energies -1238.642187 Eh
Sum of electronic and thermal Enthalpies -1238.641243 Eh
Sum of electronic and thermal Free Energies -1238.712396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0298 -3.0089 0.9606 4.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6872 -165.3715 -141.9696 -22.4667 0.9057 2.4996

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