GENERAL INFO

Title: 000150796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 3
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: -997.272023634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3461 2.5608 2.4552 4.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2514 -126.9891 -142.2530 -7.5868 -12.0515 4.9126

JOB |

Energies

Energy Value Units
SCF Done: -997.272021091 Eh
Zero-point correction 0.326578 Eh
Thermal correction to Energy 0.345695 Eh
Thermal correction to Enthalpy 0.346639 Eh
Thermal correction to Gibbs Free Energy 0.280473 Eh
Sum of electronic and zero-point Energies -996.945443 Eh
Sum of electronic and thermal Energies -996.926327 Eh
Sum of electronic and thermal Enthalpies -996.925382 Eh
Sum of electronic and thermal Free Energies -996.991548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3772 2.5742 -2.4110 4.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8418 -126.4248 -142.3146 7.3206 -11.5768 -4.9533

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