GENERAL INFO

Title: 000117034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 6
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: -1163.71613453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6889 5.7496 -0.9920 6.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1881 -149.6812 -125.8381 -2.1451 -10.3331 1.0260

JOB |

Energies

Energy Value Units
SCF Done: -1163.71612459 Eh
Zero-point correction 0.333817 Eh
Thermal correction to Energy 0.357429 Eh
Thermal correction to Enthalpy 0.358373 Eh
Thermal correction to Gibbs Free Energy 0.278064 Eh
Sum of electronic and zero-point Energies -1163.382307 Eh
Sum of electronic and thermal Energies -1163.358696 Eh
Sum of electronic and thermal Enthalpies -1163.357752 Eh
Sum of electronic and thermal Free Energies -1163.438061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8481 5.0458 2.7751 6.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6356 -147.5853 -129.3872 4.4786 -9.6336 -7.9837

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