GENERAL INFO

Title: 000223924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O2
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: -922.151360067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6854 3.7527 4.5309 5.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0379 -125.5928 -127.1833 -8.2942 -2.4390 -3.3819

JOB |

Energies

Energy Value Units
SCF Done: -922.151312588 Eh
Zero-point correction 0.320023 Eh
Thermal correction to Energy 0.339685 Eh
Thermal correction to Enthalpy 0.340629 Eh
Thermal correction to Gibbs Free Energy 0.270676 Eh
Sum of electronic and zero-point Energies -921.831290 Eh
Sum of electronic and thermal Energies -921.811628 Eh
Sum of electronic and thermal Enthalpies -921.810683 Eh
Sum of electronic and thermal Free Energies -921.880636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5196 -4.8902 3.3018 5.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8596 -128.7279 -125.9699 -7.2512 0.8978 3.3909

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