GENERAL INFO

Title: 000253032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158622
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: -1072.40473939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4015 1.8471 3.4388 10.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1147 -140.1821 -136.3767 -1.6698 -24.2572 0.4637

JOB |

Energies

Energy Value Units
SCF Done: -1072.40470150 Eh
Zero-point correction 0.325191 Eh
Thermal correction to Energy 0.347850 Eh
Thermal correction to Enthalpy 0.348794 Eh
Thermal correction to Gibbs Free Energy 0.269286 Eh
Sum of electronic and zero-point Energies -1072.079511 Eh
Sum of electronic and thermal Energies -1072.056851 Eh
Sum of electronic and thermal Enthalpies -1072.055907 Eh
Sum of electronic and thermal Free Energies -1072.135416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5432 -0.0428 -3.5440 10.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0202 -139.4603 -137.2569 0.5494 23.7622 5.5540

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