GENERAL INFO

Title: 000288796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O
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: -848.209477520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3288 3.8952 -0.0823 4.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5401 -124.1575 -128.5925 4.6372 -0.9091 -2.8274

JOB |

Energies

Energy Value Units
SCF Done: -848.209363057 Eh
Zero-point correction 0.337570 Eh
Thermal correction to Energy 0.355841 Eh
Thermal correction to Enthalpy 0.356785 Eh
Thermal correction to Gibbs Free Energy 0.290612 Eh
Sum of electronic and zero-point Energies -847.871793 Eh
Sum of electronic and thermal Energies -847.853522 Eh
Sum of electronic and thermal Enthalpies -847.852578 Eh
Sum of electronic and thermal Free Energies -847.918751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2439 3.9005 -0.4325 4.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4747 -124.3416 -129.3306 -4.4609 0.2601 2.3324

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