GENERAL INFO

Title: 000242194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O6
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: -1107.37283122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0495 3.8563 -0.2686 3.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8737 -127.6110 -129.4309 -1.9544 -25.4050 0.0435

JOB |

Energies

Energy Value Units
SCF Done: -1107.37280746 Eh
Zero-point correction 0.296402 Eh
Thermal correction to Energy 0.318051 Eh
Thermal correction to Enthalpy 0.318995 Eh
Thermal correction to Gibbs Free Energy 0.241652 Eh
Sum of electronic and zero-point Energies -1107.076405 Eh
Sum of electronic and thermal Energies -1107.054756 Eh
Sum of electronic and thermal Enthalpies -1107.053812 Eh
Sum of electronic and thermal Free Energies -1107.131155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0395 3.8658 -0.0368 3.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3733 -126.9443 -128.9189 -0.3696 -25.7517 0.0781

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