GENERAL INFO

Title: 000043264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1033.31706568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3753 -1.0583 -0.7404 4.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6906 -122.3838 -125.7540 -16.9029 5.2869 1.9580

JOB |

Energies

Energy Value Units
SCF Done: -1033.31708090 Eh
Zero-point correction 0.311128 Eh
Thermal correction to Energy 0.333873 Eh
Thermal correction to Enthalpy 0.334817 Eh
Thermal correction to Gibbs Free Energy 0.257859 Eh
Sum of electronic and zero-point Energies -1033.005953 Eh
Sum of electronic and thermal Energies -1032.983208 Eh
Sum of electronic and thermal Enthalpies -1032.982264 Eh
Sum of electronic and thermal Free Energies -1033.059222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2937 -1.4120 0.6201 4.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0551 -124.3974 -126.2484 16.6768 6.5631 -1.8161

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