GENERAL INFO

Title: 000230748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12O2
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: -918.551759853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1404 -0.0038 -0.0001 1.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5541 -116.6970 -131.4247 -0.0078 0.0007 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -918.551759858 Eh
Zero-point correction 0.255982 Eh
Thermal correction to Energy 0.271527 Eh
Thermal correction to Enthalpy 0.272472 Eh
Thermal correction to Gibbs Free Energy 0.213312 Eh
Sum of electronic and zero-point Energies -918.295778 Eh
Sum of electronic and thermal Energies -918.280232 Eh
Sum of electronic and thermal Enthalpies -918.279288 Eh
Sum of electronic and thermal Free Energies -918.338448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1404 -0.0020 0.0000 1.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5304 -116.6969 -131.4247 0.0048 0.0000 0.0003

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