GENERAL INFO

Title: 000290899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182313
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: -995.406356516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7284 5.7349 -0.1838 5.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4075 -145.4607 -119.8150 4.9195 2.2649 -0.1021

JOB |

Energies

Energy Value Units
SCF Done: -995.406327290 Eh
Zero-point correction 0.307570 Eh
Thermal correction to Energy 0.327218 Eh
Thermal correction to Enthalpy 0.328162 Eh
Thermal correction to Gibbs Free Energy 0.261013 Eh
Sum of electronic and zero-point Energies -995.098757 Eh
Sum of electronic and thermal Energies -995.079110 Eh
Sum of electronic and thermal Enthalpies -995.078165 Eh
Sum of electronic and thermal Free Energies -995.145314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7343 -5.7358 0.0649 5.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3533 -145.7451 -119.8890 -4.9674 -1.9755 -0.6570

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