GENERAL INFO

Title: 000226677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O3
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: -880.731459434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5347 6.1638 -0.5541 6.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9896 -131.8481 -107.6386 11.3645 -1.7782 0.2418

JOB |

Energies

Energy Value Units
SCF Done: -880.731473984 Eh
Zero-point correction 0.262807 Eh
Thermal correction to Energy 0.279571 Eh
Thermal correction to Enthalpy 0.280515 Eh
Thermal correction to Gibbs Free Energy 0.215111 Eh
Sum of electronic and zero-point Energies -880.468667 Eh
Sum of electronic and thermal Energies -880.451903 Eh
Sum of electronic and thermal Enthalpies -880.450959 Eh
Sum of electronic and thermal Free Energies -880.516363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5573 -6.0942 -1.0658 6.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9981 -130.9084 -108.1760 11.2461 3.0655 -2.8643

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