GENERAL INFO

Title: 000160817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101885
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: -802.290615737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6264 0.1240 0.0044 0.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2877 -112.8959 -105.9377 -9.5059 -0.0045 0.0132

JOB |

Energies

Energy Value Units
SCF Done: -802.290634975 Eh
Zero-point correction 0.207575 Eh
Thermal correction to Energy 0.221404 Eh
Thermal correction to Enthalpy 0.222349 Eh
Thermal correction to Gibbs Free Energy 0.167257 Eh
Sum of electronic and zero-point Energies -802.083060 Eh
Sum of electronic and thermal Energies -802.069231 Eh
Sum of electronic and thermal Enthalpies -802.068286 Eh
Sum of electronic and thermal Free Energies -802.123378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6235 -0.1382 -0.0044 0.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6394 -112.4526 -105.9383 10.2986 0.0046 0.0132

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