GENERAL INFO

Title: 000188131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118041
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: -802.216842949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0530 1.1063 -0.5315 4.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7785 -90.2470 -110.8421 -5.5814 -1.1764 -3.7955

JOB |

Energies

Energy Value Units
SCF Done: -802.216765334 Eh
Zero-point correction 0.206515 Eh
Thermal correction to Energy 0.220835 Eh
Thermal correction to Enthalpy 0.221780 Eh
Thermal correction to Gibbs Free Energy 0.165426 Eh
Sum of electronic and zero-point Energies -802.010250 Eh
Sum of electronic and thermal Energies -801.995930 Eh
Sum of electronic and thermal Enthalpies -801.994986 Eh
Sum of electronic and thermal Free Energies -802.051340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1051 -0.4574 -0.9313 4.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2509 -89.9902 -109.1285 -5.5524 2.8399 5.7035

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