GENERAL INFO

Title: 000119199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -878.609376914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7099 5.9262 -0.5304 6.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8274 -114.5762 -106.4869 -3.5250 -11.8516 -4.7776

JOB |

Energies

Energy Value Units
SCF Done: -878.609382565 Eh
Zero-point correction 0.234077 Eh
Thermal correction to Energy 0.249312 Eh
Thermal correction to Enthalpy 0.250257 Eh
Thermal correction to Gibbs Free Energy 0.190482 Eh
Sum of electronic and zero-point Energies -878.375306 Eh
Sum of electronic and thermal Energies -878.360070 Eh
Sum of electronic and thermal Enthalpies -878.359126 Eh
Sum of electronic and thermal Free Energies -878.418901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7863 -5.7703 1.2977 6.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2218 -115.3527 -105.3884 5.3216 11.2367 -3.2049

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