GENERAL INFO

Title: 000164842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1032.23251326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5190 4.7947 0.5124 5.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6048 -129.7835 -122.6443 -18.3777 -1.1593 -2.5055

JOB |

Energies

Energy Value Units
SCF Done: -1032.23254712 Eh
Zero-point correction 0.296586 Eh
Thermal correction to Energy 0.314763 Eh
Thermal correction to Enthalpy 0.315707 Eh
Thermal correction to Gibbs Free Energy 0.250425 Eh
Sum of electronic and zero-point Energies -1031.935961 Eh
Sum of electronic and thermal Energies -1031.917785 Eh
Sum of electronic and thermal Enthalpies -1031.916840 Eh
Sum of electronic and thermal Free Energies -1031.982123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4106 4.7942 0.7689 5.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6152 -128.1542 -122.9105 -18.0767 -2.3854 -2.7206

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