GENERAL INFO

Title: 000249940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O6
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: -1070.42613297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0098 -5.4594 -0.0099 5.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7854 -122.0967 -127.3617 -0.0457 9.3555 -0.0123

JOB |

Energies

Energy Value Units
SCF Done: -1070.42612080 Eh
Zero-point correction 0.308928 Eh
Thermal correction to Energy 0.331838 Eh
Thermal correction to Enthalpy 0.332783 Eh
Thermal correction to Gibbs Free Energy 0.250638 Eh
Sum of electronic and zero-point Energies -1070.117192 Eh
Sum of electronic and thermal Energies -1070.094282 Eh
Sum of electronic and thermal Enthalpies -1070.093338 Eh
Sum of electronic and thermal Free Energies -1070.175483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 5.4594 0.0007 5.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6022 -121.5919 -127.5453 0.0011 -9.1996 -0.0042

Report data Creative Commons License
This HTML file Creative Commons License