GENERAL INFO

Title: 000287582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184771
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: -1033.44697823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1542 0.3160 -3.7082 4.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0508 -127.7471 -124.8663 -0.6538 -0.0439 -0.2929

JOB |

Energies

Energy Value Units
SCF Done: -1033.44695750 Eh
Zero-point correction 0.314076 Eh
Thermal correction to Energy 0.335549 Eh
Thermal correction to Enthalpy 0.336493 Eh
Thermal correction to Gibbs Free Energy 0.261032 Eh
Sum of electronic and zero-point Energies -1033.132881 Eh
Sum of electronic and thermal Energies -1033.111408 Eh
Sum of electronic and thermal Enthalpies -1033.110464 Eh
Sum of electronic and thermal Free Energies -1033.185926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1785 -0.6640 -3.6476 4.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8207 -127.6571 -125.1942 -0.2717 0.0176 0.6215

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