GENERAL INFO

Title: 000150444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99949
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: -1163.77452539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9726 -4.0576 -4.0159 6.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3010 -130.2685 -147.7540 32.2059 -0.6836 -2.0192

JOB |

Energies

Energy Value Units
SCF Done: -1163.77447893 Eh
Zero-point correction 0.334254 Eh
Thermal correction to Energy 0.358020 Eh
Thermal correction to Enthalpy 0.358965 Eh
Thermal correction to Gibbs Free Energy 0.278622 Eh
Sum of electronic and zero-point Energies -1163.440225 Eh
Sum of electronic and thermal Energies -1163.416459 Eh
Sum of electronic and thermal Enthalpies -1163.415514 Eh
Sum of electronic and thermal Free Energies -1163.495857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7297 -5.3629 -2.6805 6.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6848 -149.4713 -145.9592 33.8728 -10.6257 -3.3265

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