GENERAL INFO

Title: 000156317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 2
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: -922.138605737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2982 -1.4322 -0.1169 1.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9356 -113.7710 -135.5994 3.2039 -4.5947 -4.0881

JOB |

Energies

Energy Value Units
SCF Done: -922.138611176 Eh
Zero-point correction 0.320418 Eh
Thermal correction to Energy 0.338768 Eh
Thermal correction to Enthalpy 0.339712 Eh
Thermal correction to Gibbs Free Energy 0.274916 Eh
Sum of electronic and zero-point Energies -921.818194 Eh
Sum of electronic and thermal Energies -921.799844 Eh
Sum of electronic and thermal Enthalpies -921.798899 Eh
Sum of electronic and thermal Free Energies -921.863695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3176 1.4158 0.0964 1.9364

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7359 -113.8073 -135.4996 -2.9482 4.5518 -4.4524

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