GENERAL INFO

Title: 000191796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1222.70326090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0452 -0.9259 -1.0504 1.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1260 -140.8594 -149.2620 4.3042 28.3446 2.4656

JOB |

Energies

Energy Value Units
SCF Done: -1222.70328271 Eh
Zero-point correction 0.333390 Eh
Thermal correction to Energy 0.357319 Eh
Thermal correction to Enthalpy 0.358263 Eh
Thermal correction to Gibbs Free Energy 0.279891 Eh
Sum of electronic and zero-point Energies -1222.369892 Eh
Sum of electronic and thermal Energies -1222.345964 Eh
Sum of electronic and thermal Enthalpies -1222.345019 Eh
Sum of electronic and thermal Free Energies -1222.423391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 1.3148 -0.4834 1.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3012 -139.4578 -149.1313 17.8810 -23.0223 1.2251

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