GENERAL INFO

Title: 000191926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -954.911136184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5292 -0.6095 -0.7589 2.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3257 -117.2030 -111.0040 -6.4351 5.9482 6.5167

JOB |

Energies

Energy Value Units
SCF Done: -954.911134465 Eh
Zero-point correction 0.257766 Eh
Thermal correction to Energy 0.276212 Eh
Thermal correction to Enthalpy 0.277156 Eh
Thermal correction to Gibbs Free Energy 0.209999 Eh
Sum of electronic and zero-point Energies -954.653368 Eh
Sum of electronic and thermal Energies -954.634923 Eh
Sum of electronic and thermal Enthalpies -954.633978 Eh
Sum of electronic and thermal Free Energies -954.701136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5652 0.5610 0.6719 2.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9700 -118.6288 -108.4337 8.6997 -6.8590 4.3104

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