GENERAL INFO

Title: 000175675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 O 4
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: -1073.62951607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 3.1563 -0.5986 3.2126

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5075 -137.4364 -125.0318 0.0004 -0.0054 1.7557

JOB |

Energies

Energy Value Units
SCF Done: -1073.62948947 Eh
Zero-point correction 0.348322 Eh
Thermal correction to Energy 0.371536 Eh
Thermal correction to Enthalpy 0.372480 Eh
Thermal correction to Gibbs Free Energy 0.292310 Eh
Sum of electronic and zero-point Energies -1073.281167 Eh
Sum of electronic and thermal Energies -1073.257954 Eh
Sum of electronic and thermal Enthalpies -1073.257010 Eh
Sum of electronic and thermal Free Energies -1073.337179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 2.2069 -2.3339 3.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5070 -131.8776 -130.7334 -0.0017 -0.0041 6.5285

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