GENERAL INFO

Title: 000272047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10O3
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: -802.261731676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5207 -1.5864 -0.3086 3.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4222 -95.9850 -105.5088 9.9325 -2.7485 -1.4505

JOB |

Energies

Energy Value Units
SCF Done: -802.261751065 Eh
Zero-point correction 0.207681 Eh
Thermal correction to Energy 0.222162 Eh
Thermal correction to Enthalpy 0.223106 Eh
Thermal correction to Gibbs Free Energy 0.165128 Eh
Sum of electronic and zero-point Energies -802.054070 Eh
Sum of electronic and thermal Energies -802.039589 Eh
Sum of electronic and thermal Enthalpies -802.038645 Eh
Sum of electronic and thermal Free Energies -802.096623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5866 -1.4622 -0.0065 3.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1701 -95.5787 -105.9130 -10.8016 -0.0335 -0.0351

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