GENERAL INFO

Title: 000275813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O4
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: -1072.47293627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2396 -0.4577 0.6918 1.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3766 -130.3124 -145.2140 -5.5267 -5.4440 -10.0779

JOB |

Energies

Energy Value Units
SCF Done: -1072.47290930 Eh
Zero-point correction 0.329493 Eh
Thermal correction to Energy 0.350645 Eh
Thermal correction to Enthalpy 0.351589 Eh
Thermal correction to Gibbs Free Energy 0.277129 Eh
Sum of electronic and zero-point Energies -1072.143416 Eh
Sum of electronic and thermal Energies -1072.122264 Eh
Sum of electronic and thermal Enthalpies -1072.121320 Eh
Sum of electronic and thermal Free Energies -1072.195780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5320 1.3207 -0.4443 1.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1676 -119.2211 -140.9115 2.1954 13.3094 1.5426

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