GENERAL INFO

Title: 000270545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O5
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: -1033.40956147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7061 1.3775 2.5382 2.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0080 -110.2119 -130.4108 -0.1243 -8.8010 -3.8582

JOB |

Energies

Energy Value Units
SCF Done: -1033.40951073 Eh
Zero-point correction 0.313896 Eh
Thermal correction to Energy 0.334924 Eh
Thermal correction to Enthalpy 0.335869 Eh
Thermal correction to Gibbs Free Energy 0.262585 Eh
Sum of electronic and zero-point Energies -1033.095614 Eh
Sum of electronic and thermal Energies -1033.074586 Eh
Sum of electronic and thermal Enthalpies -1033.073642 Eh
Sum of electronic and thermal Free Energies -1033.146926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8804 -1.7833 -2.2101 2.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4351 -111.5178 -127.1302 2.0165 9.3300 -6.5184

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