GENERAL INFO

Title: 000227392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143240
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: -1147.56380720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4728 -3.3957 3.1276 4.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9480 -128.8263 -155.6423 -0.3668 -0.4129 3.3404

JOB |

Energies

Energy Value Units
SCF Done: -1147.56381165 Eh
Zero-point correction 0.329845 Eh
Thermal correction to Energy 0.353832 Eh
Thermal correction to Enthalpy 0.354777 Eh
Thermal correction to Gibbs Free Energy 0.272398 Eh
Sum of electronic and zero-point Energies -1147.233967 Eh
Sum of electronic and thermal Energies -1147.209979 Eh
Sum of electronic and thermal Enthalpies -1147.209035 Eh
Sum of electronic and thermal Free Energies -1147.291414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3956 3.4091 3.1239 4.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9594 -129.3235 -155.6245 -0.1914 0.7453 -3.6095

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