GENERAL INFO

Title: 000221036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132935
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: -922.102984280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0232 -3.6055 0.0769 3.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5483 -122.4371 -138.7760 6.2773 -0.2046 -0.3453

JOB |

Energies

Energy Value Units
SCF Done: -922.102990074 Eh
Zero-point correction 0.317675 Eh
Thermal correction to Energy 0.338092 Eh
Thermal correction to Enthalpy 0.339036 Eh
Thermal correction to Gibbs Free Energy 0.265205 Eh
Sum of electronic and zero-point Energies -921.785315 Eh
Sum of electronic and thermal Energies -921.764898 Eh
Sum of electronic and thermal Enthalpies -921.763954 Eh
Sum of electronic and thermal Free Energies -921.837785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0725 3.5920 0.0095 3.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6261 -122.9985 -138.7836 4.9829 0.0435 -0.0036

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