GENERAL INFO

Title: 000188316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1031.01175272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2430 5.9995 -0.5347 7.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8611 -129.8623 -128.8805 -13.1608 -2.6645 -0.4430

JOB |

Energies

Energy Value Units
SCF Done: -1031.01176434 Eh
Zero-point correction 0.269630 Eh
Thermal correction to Energy 0.289025 Eh
Thermal correction to Enthalpy 0.289969 Eh
Thermal correction to Gibbs Free Energy 0.221288 Eh
Sum of electronic and zero-point Energies -1030.742135 Eh
Sum of electronic and thermal Energies -1030.722739 Eh
Sum of electronic and thermal Enthalpies -1030.721795 Eh
Sum of electronic and thermal Free Energies -1030.790476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3450 -5.9046 0.7344 7.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8772 -129.3716 -128.7933 12.5204 2.4709 -0.7287

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