GENERAL INFO

Title: 000245061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O
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: -846.996695306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5771 0.7081 -1.0981 1.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8591 -116.4413 -114.2430 2.7271 -5.2508 -1.7236

JOB |

Energies

Energy Value Units
SCF Done: -846.996603394 Eh
Zero-point correction 0.316326 Eh
Thermal correction to Energy 0.333285 Eh
Thermal correction to Enthalpy 0.334229 Eh
Thermal correction to Gibbs Free Energy 0.270963 Eh
Sum of electronic and zero-point Energies -846.680277 Eh
Sum of electronic and thermal Energies -846.663319 Eh
Sum of electronic and thermal Enthalpies -846.662375 Eh
Sum of electronic and thermal Free Energies -846.725641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4139 0.6945 -1.1775 1.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3897 -117.7889 -114.3210 3.1508 -5.8823 -0.3137

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