GENERAL INFO

Title: 000263390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O5
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: -995.338509158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7178 2.1805 -0.3172 2.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6148 -116.1630 -130.3022 9.6824 10.3914 -0.0144

JOB |

Energies

Energy Value Units
SCF Done: -995.338451158 Eh
Zero-point correction 0.308323 Eh
Thermal correction to Energy 0.329152 Eh
Thermal correction to Enthalpy 0.330096 Eh
Thermal correction to Gibbs Free Energy 0.255627 Eh
Sum of electronic and zero-point Energies -995.030128 Eh
Sum of electronic and thermal Energies -995.009299 Eh
Sum of electronic and thermal Enthalpies -995.008355 Eh
Sum of electronic and thermal Free Energies -995.082824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7146 2.1446 -0.5152 2.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1830 -116.7047 -129.7723 10.9284 10.3348 -1.3804

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