GENERAL INFO

Title: 000080361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -763.022400291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9771 1.9826 0.1817 2.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7859 -96.4125 -99.8672 7.7401 -1.1406 -0.2194

JOB |

Energies

Energy Value Units
SCF Done: -763.022431810 Eh
Zero-point correction 0.180452 Eh
Thermal correction to Energy 0.193067 Eh
Thermal correction to Enthalpy 0.194012 Eh
Thermal correction to Gibbs Free Energy 0.140796 Eh
Sum of electronic and zero-point Energies -762.841980 Eh
Sum of electronic and thermal Energies -762.829364 Eh
Sum of electronic and thermal Enthalpies -762.828420 Eh
Sum of electronic and thermal Free Energies -762.881635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1470 -1.8062 0.0112 2.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3481 -95.2034 -99.9400 9.3606 -0.0157 -0.0733

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