GENERAL INFO

Title: 000157508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -995.154239527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0278 5.0820 1.2882 5.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5943 -110.0645 -133.3919 19.3319 4.1709 1.5276

JOB |

Energies

Energy Value Units
SCF Done: -995.154246430 Eh
Zero-point correction 0.298114 Eh
Thermal correction to Energy 0.315934 Eh
Thermal correction to Enthalpy 0.316878 Eh
Thermal correction to Gibbs Free Energy 0.253580 Eh
Sum of electronic and zero-point Energies -994.856132 Eh
Sum of electronic and thermal Energies -994.838313 Eh
Sum of electronic and thermal Enthalpies -994.837368 Eh
Sum of electronic and thermal Free Energies -994.900666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9912 -5.0475 1.4684 5.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3342 -110.5109 -133.4306 18.0511 -4.3649 -1.8982

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