GENERAL INFO

Title: 000051531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 1
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: -768.431702414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5856 -2.2998 0.6333 3.5179

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2766 -97.6944 -114.2947 11.8372 -4.2611 1.0777

JOB |

Energies

Energy Value Units
SCF Done: -768.431709877 Eh
Zero-point correction 0.262958 Eh
Thermal correction to Energy 0.276869 Eh
Thermal correction to Enthalpy 0.277813 Eh
Thermal correction to Gibbs Free Energy 0.222488 Eh
Sum of electronic and zero-point Energies -768.168752 Eh
Sum of electronic and thermal Energies -768.154841 Eh
Sum of electronic and thermal Enthalpies -768.153897 Eh
Sum of electronic and thermal Free Energies -768.209222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5462 2.3450 -0.6276 3.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3832 -98.1709 -114.2877 -11.9682 4.1280 1.2121

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