GENERAL INFO

Title: 000254172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O5
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: -1072.64800178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8237 2.1556 0.3239 2.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1827 -120.1757 -130.6674 -6.3045 -2.6142 2.2413

JOB |

Energies

Energy Value Units
SCF Done: -1072.64804074 Eh
Zero-point correction 0.341885 Eh
Thermal correction to Energy 0.364809 Eh
Thermal correction to Enthalpy 0.365753 Eh
Thermal correction to Gibbs Free Energy 0.287290 Eh
Sum of electronic and zero-point Energies -1072.306156 Eh
Sum of electronic and thermal Energies -1072.283232 Eh
Sum of electronic and thermal Enthalpies -1072.282287 Eh
Sum of electronic and thermal Free Energies -1072.360751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6223 -2.2817 0.4858 2.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1924 -121.4626 -129.8464 -5.4675 3.8081 -3.2283

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