GENERAL INFO

Title: 000150270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -879.535402077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6255 -0.4486 -0.0001 2.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2672 -111.2029 -103.6274 2.8153 -0.0099 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -879.535339653 Eh
Zero-point correction 0.239919 Eh
Thermal correction to Energy 0.254704 Eh
Thermal correction to Enthalpy 0.255648 Eh
Thermal correction to Gibbs Free Energy 0.196592 Eh
Sum of electronic and zero-point Energies -879.295420 Eh
Sum of electronic and thermal Energies -879.280636 Eh
Sum of electronic and thermal Enthalpies -879.279692 Eh
Sum of electronic and thermal Free Energies -879.338747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6624 -0.0606 0.0001 2.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8533 -112.1923 -103.6278 -2.3294 0.0096 0.0046

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