GENERAL INFO

Title: 000173858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 O 5
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: -1035.73302411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2170 -3.0473 -0.7960 4.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6669 -124.7921 -127.8393 2.4544 8.8735 5.6052

JOB |

Energies

Energy Value Units
SCF Done: -1035.73306005 Eh
Zero-point correction 0.356061 Eh
Thermal correction to Energy 0.378581 Eh
Thermal correction to Enthalpy 0.379525 Eh
Thermal correction to Gibbs Free Energy 0.305153 Eh
Sum of electronic and zero-point Energies -1035.376999 Eh
Sum of electronic and thermal Energies -1035.354479 Eh
Sum of electronic and thermal Enthalpies -1035.353535 Eh
Sum of electronic and thermal Free Energies -1035.427907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2747 -3.0395 -0.5500 4.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7086 -124.4221 -128.8198 2.8801 8.6117 5.4167

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