GENERAL INFO

Title: 000290089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O5
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: -1034.61933764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2444 3.6991 -0.7358 4.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3620 -144.3034 -119.4611 -16.8513 -10.4741 -11.7894

JOB |

Energies

Energy Value Units
SCF Done: -1034.61925577 Eh
Zero-point correction 0.338411 Eh
Thermal correction to Energy 0.359086 Eh
Thermal correction to Enthalpy 0.360030 Eh
Thermal correction to Gibbs Free Energy 0.289411 Eh
Sum of electronic and zero-point Energies -1034.280844 Eh
Sum of electronic and thermal Energies -1034.260170 Eh
Sum of electronic and thermal Enthalpies -1034.259226 Eh
Sum of electronic and thermal Free Energies -1034.329845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6151 3.5213 -0.1728 4.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7554 -139.1542 -124.0591 -16.2311 -13.3606 -14.3458

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