GENERAL INFO

Title: 000195787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1109.55397075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5924 0.7535 -0.2854 2.7147

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4861 -128.0107 -142.8766 6.7047 -0.2754 2.8389

JOB |

Energies

Energy Value Units
SCF Done: -1109.55399340 Eh
Zero-point correction 0.325567 Eh
Thermal correction to Energy 0.347818 Eh
Thermal correction to Enthalpy 0.348763 Eh
Thermal correction to Gibbs Free Energy 0.273457 Eh
Sum of electronic and zero-point Energies -1109.228426 Eh
Sum of electronic and thermal Energies -1109.206175 Eh
Sum of electronic and thermal Enthalpies -1109.205231 Eh
Sum of electronic and thermal Free Energies -1109.280537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6439 0.5469 -0.2848 2.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1147 -126.7174 -143.0078 6.5968 -0.7037 2.1981

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