GENERAL INFO

Title: 000235261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O6
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: -1146.62647719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.0024 0.0032 0.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9978 -133.0334 -136.9968 -1.4706 -23.3308 2.9526

JOB |

Energies

Energy Value Units
SCF Done: -1146.62637582 Eh
Zero-point correction 0.323638 Eh
Thermal correction to Energy 0.346923 Eh
Thermal correction to Enthalpy 0.347867 Eh
Thermal correction to Gibbs Free Energy 0.267787 Eh
Sum of electronic and zero-point Energies -1146.302738 Eh
Sum of electronic and thermal Energies -1146.279453 Eh
Sum of electronic and thermal Enthalpies -1146.278509 Eh
Sum of electronic and thermal Free Energies -1146.358589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0032 -0.0024 0.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3603 -134.6725 -137.0006 -4.7279 -21.9524 -3.4924

Report data Creative Commons License
This HTML file Creative Commons License