GENERAL INFO

Title: 000182868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -803.438062084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4641 -2.3558 0.0371 2.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5415 -101.8760 -107.9568 -1.1908 1.9017 -0.1312

JOB |

Energies

Energy Value Units
SCF Done: -803.438009153 Eh
Zero-point correction 0.229610 Eh
Thermal correction to Energy 0.244384 Eh
Thermal correction to Enthalpy 0.245328 Eh
Thermal correction to Gibbs Free Energy 0.187341 Eh
Sum of electronic and zero-point Energies -803.208399 Eh
Sum of electronic and thermal Energies -803.193625 Eh
Sum of electronic and thermal Enthalpies -803.192681 Eh
Sum of electronic and thermal Free Energies -803.250668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2147 2.4935 0.0169 2.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1420 -100.8367 -108.0514 -4.2541 0.0110 -0.0418

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