GENERAL INFO

Title: 000288956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183709
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: -848.208266524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1837 -3.3178 0.5511 3.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3248 -122.7064 -127.7889 -5.0371 -1.7975 3.8720

JOB |

Energies

Energy Value Units
SCF Done: -848.208207221 Eh
Zero-point correction 0.337819 Eh
Thermal correction to Energy 0.356715 Eh
Thermal correction to Enthalpy 0.357659 Eh
Thermal correction to Gibbs Free Energy 0.290603 Eh
Sum of electronic and zero-point Energies -847.870388 Eh
Sum of electronic and thermal Energies -847.851493 Eh
Sum of electronic and thermal Enthalpies -847.850548 Eh
Sum of electronic and thermal Free Energies -847.917605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0136 3.2232 -0.9748 3.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6375 -122.8078 -128.9804 4.0709 0.6920 3.3463

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