GENERAL INFO

Title: 000160814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -763.987899743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 7.2672 0.0012 7.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4105 -113.2509 -105.5690 -0.0041 0.0120 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -763.987899743 Eh
Zero-point correction 0.189003 Eh
Thermal correction to Energy 0.201081 Eh
Thermal correction to Enthalpy 0.202025 Eh
Thermal correction to Gibbs Free Energy 0.150649 Eh
Sum of electronic and zero-point Energies -763.798896 Eh
Sum of electronic and thermal Energies -763.786819 Eh
Sum of electronic and thermal Enthalpies -763.785875 Eh
Sum of electronic and thermal Free Energies -763.837251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -7.2672 -0.0012 7.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4105 -112.8457 -105.5690 0.0003 -0.0120 -0.0034

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