GENERAL INFO

Title: 000122775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1034.55826526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4446 0.6747 -0.7137 1.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2982 -114.0331 -137.8530 -0.3725 11.4843 3.8012

JOB |

Energies

Energy Value Units
SCF Done: -1034.55811680 Eh
Zero-point correction 0.334039 Eh
Thermal correction to Energy 0.357044 Eh
Thermal correction to Enthalpy 0.357988 Eh
Thermal correction to Gibbs Free Energy 0.278337 Eh
Sum of electronic and zero-point Energies -1034.224078 Eh
Sum of electronic and thermal Energies -1034.201073 Eh
Sum of electronic and thermal Enthalpies -1034.200129 Eh
Sum of electronic and thermal Free Energies -1034.279780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3413 0.8188 0.7628 1.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5031 -113.8379 -136.8070 2.0500 13.3200 -2.5946

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