GENERAL INFO

Title: 000126072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65655
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: -1070.27883033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0684 -5.1186 0.8344 5.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3260 -146.1589 -128.5350 -10.1153 -3.1648 -1.2347

JOB |

Energies

Energy Value Units
SCF Done: -1070.27881421 Eh
Zero-point correction 0.298867 Eh
Thermal correction to Energy 0.319034 Eh
Thermal correction to Enthalpy 0.319978 Eh
Thermal correction to Gibbs Free Energy 0.250728 Eh
Sum of electronic and zero-point Energies -1069.979947 Eh
Sum of electronic and thermal Energies -1069.959780 Eh
Sum of electronic and thermal Enthalpies -1069.958836 Eh
Sum of electronic and thermal Free Energies -1070.028086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0357 -5.1432 -0.7147 5.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1648 -145.9113 -128.6176 10.7914 -3.3253 1.6694

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