GENERAL INFO

Title: 000223026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O5
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: -957.302027090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1310 3.4240 1.1215 3.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1346 -122.0654 -114.2240 -5.2276 -11.3787 -8.0206

JOB |

Energies

Energy Value Units
SCF Done: -957.302060550 Eh
Zero-point correction 0.302926 Eh
Thermal correction to Energy 0.322309 Eh
Thermal correction to Enthalpy 0.323253 Eh
Thermal correction to Gibbs Free Energy 0.253643 Eh
Sum of electronic and zero-point Energies -956.999134 Eh
Sum of electronic and thermal Energies -956.979752 Eh
Sum of electronic and thermal Enthalpies -956.978808 Eh
Sum of electronic and thermal Free Energies -957.048417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1683 -3.5116 0.7521 3.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7129 -124.8093 -112.9547 -6.7258 10.3276 7.0591

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