GENERAL INFO

Title: 000135639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 4
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: -879.771874128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4411 3.8620 -0.6273 3.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8461 -114.9700 -113.1187 -11.4543 -7.4811 0.1897

JOB |

Energies

Energy Value Units
SCF Done: -879.771847024 Eh
Zero-point correction 0.253804 Eh
Thermal correction to Energy 0.271404 Eh
Thermal correction to Enthalpy 0.272348 Eh
Thermal correction to Gibbs Free Energy 0.207873 Eh
Sum of electronic and zero-point Energies -879.518043 Eh
Sum of electronic and thermal Energies -879.500443 Eh
Sum of electronic and thermal Enthalpies -879.499499 Eh
Sum of electronic and thermal Free Energies -879.563974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2649 -3.8863 -0.5733 3.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3867 -113.4007 -113.5034 -12.9412 6.9351 -0.1396

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