GENERAL INFO

Title: 000244981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O5
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: -1147.56188339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5542 -2.6003 0.1691 3.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3635 -122.3765 -151.4353 -27.2587 1.2138 -1.6009

JOB |

Energies

Energy Value Units
SCF Done: -1147.56189980 Eh
Zero-point correction 0.330880 Eh
Thermal correction to Energy 0.353895 Eh
Thermal correction to Enthalpy 0.354839 Eh
Thermal correction to Gibbs Free Energy 0.277068 Eh
Sum of electronic and zero-point Energies -1147.231020 Eh
Sum of electronic and thermal Energies -1147.208005 Eh
Sum of electronic and thermal Enthalpies -1147.207060 Eh
Sum of electronic and thermal Free Energies -1147.284832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4829 -2.6469 0.0178 3.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6614 -122.9121 -151.5272 -26.5090 0.0409 -0.0326

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