GENERAL INFO

Title: 000011349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 O 3
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: -802.232083643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0383 -4.5510 -1.6874 5.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7247 -112.9798 -103.4937 11.1266 3.8411 1.2629

JOB |

Energies

Energy Value Units
SCF Done: -802.232061651 Eh
Zero-point correction 0.207446 Eh
Thermal correction to Energy 0.221336 Eh
Thermal correction to Enthalpy 0.222280 Eh
Thermal correction to Gibbs Free Energy 0.166323 Eh
Sum of electronic and zero-point Energies -802.024615 Eh
Sum of electronic and thermal Energies -802.010726 Eh
Sum of electronic and thermal Enthalpies -802.009782 Eh
Sum of electronic and thermal Free Energies -802.065738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0217 -4.8640 0.0398 5.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7338 -110.5337 -105.5761 11.6136 -0.8764 4.2585

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