GENERAL INFO

Title: 000053185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1107.34058395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4193 -1.5036 -5.9999 6.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2738 -121.1446 -132.7525 -10.7807 -8.8988 -2.6038

JOB |

Energies

Energy Value Units
SCF Done: -1107.34063146 Eh
Zero-point correction 0.294675 Eh
Thermal correction to Energy 0.316839 Eh
Thermal correction to Enthalpy 0.317783 Eh
Thermal correction to Gibbs Free Energy 0.239204 Eh
Sum of electronic and zero-point Energies -1107.045957 Eh
Sum of electronic and thermal Energies -1107.023793 Eh
Sum of electronic and thermal Enthalpies -1107.022849 Eh
Sum of electronic and thermal Free Energies -1107.101427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3253 3.7575 4.9594 6.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1136 -125.5679 -131.1705 12.4084 4.3696 -6.6655

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