GENERAL INFO

Title: 000126073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1070.26527698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5337 -4.6177 0.1433 4.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3317 -149.0826 -132.2126 -18.8064 -0.8757 5.6550

JOB |

Energies

Energy Value Units
SCF Done: -1070.26529674 Eh
Zero-point correction 0.299510 Eh
Thermal correction to Energy 0.319782 Eh
Thermal correction to Enthalpy 0.320726 Eh
Thermal correction to Gibbs Free Energy 0.250637 Eh
Sum of electronic and zero-point Energies -1069.965787 Eh
Sum of electronic and thermal Energies -1069.945515 Eh
Sum of electronic and thermal Enthalpies -1069.944571 Eh
Sum of electronic and thermal Free Energies -1070.014659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5629 -4.6101 -0.0033 4.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9513 -149.0329 -131.9297 19.6147 -1.2113 -5.0880

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