GENERAL INFO

Title: 000206308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124111
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: -1034.56339544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9528 -0.7024 0.0352 5.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9475 -116.9255 -123.1235 8.6080 -9.0261 1.6862

JOB |

Energies

Energy Value Units
SCF Done: -1034.56342025 Eh
Zero-point correction 0.336857 Eh
Thermal correction to Energy 0.358598 Eh
Thermal correction to Enthalpy 0.359542 Eh
Thermal correction to Gibbs Free Energy 0.286543 Eh
Sum of electronic and zero-point Energies -1034.226563 Eh
Sum of electronic and thermal Energies -1034.204822 Eh
Sum of electronic and thermal Enthalpies -1034.203878 Eh
Sum of electronic and thermal Free Energies -1034.276877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9679 -0.5690 -0.1459 5.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2146 -117.4028 -123.7795 9.7642 -9.9631 2.3241

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