GENERAL INFO

Title: 000258016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14O4
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: -1069.99438239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -1.0659 -0.0085 1.0660

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9711 -138.7242 -150.3761 0.0792 -10.1526 0.1238

JOB |

Energies

Energy Value Units
SCF Done: -1069.99437842 Eh
Zero-point correction 0.281892 Eh
Thermal correction to Energy 0.302306 Eh
Thermal correction to Enthalpy 0.303250 Eh
Thermal correction to Gibbs Free Energy 0.228897 Eh
Sum of electronic and zero-point Energies -1069.712487 Eh
Sum of electronic and thermal Energies -1069.692073 Eh
Sum of electronic and thermal Enthalpies -1069.691128 Eh
Sum of electronic and thermal Free Energies -1069.765481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -1.0659 -0.0003 1.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6997 -138.7171 -150.6490 0.0035 -9.9820 -0.0043

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