GENERAL INFO

Title: 000291935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181504
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: -922.183426504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9632 1.7607 0.3221 2.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7977 -129.8437 -123.5410 1.7856 3.1711 1.6091

JOB |

Energies

Energy Value Units
SCF Done: -922.183419535 Eh
Zero-point correction 0.318740 Eh
Thermal correction to Energy 0.338708 Eh
Thermal correction to Enthalpy 0.339652 Eh
Thermal correction to Gibbs Free Energy 0.268223 Eh
Sum of electronic and zero-point Energies -921.864679 Eh
Sum of electronic and thermal Energies -921.844712 Eh
Sum of electronic and thermal Enthalpies -921.843768 Eh
Sum of electronic and thermal Free Energies -921.915196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9019 -1.8096 -0.2106 2.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1765 -129.3045 -123.7548 -2.7952 -3.0304 2.1197

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