GENERAL INFO

Title: 000097313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 O 2
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: -687.836635648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1788 -5.6762 -0.0427 7.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4403 -87.2488 -94.6960 14.8405 0.2243 0.0432

JOB |

Energies

Energy Value Units
SCF Done: -687.836647178 Eh
Zero-point correction 0.175685 Eh
Thermal correction to Energy 0.187222 Eh
Thermal correction to Enthalpy 0.188166 Eh
Thermal correction to Gibbs Free Energy 0.137434 Eh
Sum of electronic and zero-point Energies -687.660962 Eh
Sum of electronic and thermal Energies -687.649425 Eh
Sum of electronic and thermal Enthalpies -687.648481 Eh
Sum of electronic and thermal Free Energies -687.699213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2472 5.6254 0.0024 7.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6522 -86.6111 -94.6969 -14.6332 -0.0285 -0.0085

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