GENERAL INFO

Title: 000114882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -843.645162679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6521 1.6297 0.0385 1.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8253 -102.1561 -122.5550 -3.2690 6.2855 -2.2348

JOB |

Energies

Energy Value Units
SCF Done: -843.645138899 Eh
Zero-point correction 0.265968 Eh
Thermal correction to Energy 0.281787 Eh
Thermal correction to Enthalpy 0.282732 Eh
Thermal correction to Gibbs Free Energy 0.223209 Eh
Sum of electronic and zero-point Energies -843.379171 Eh
Sum of electronic and thermal Energies -843.363351 Eh
Sum of electronic and thermal Enthalpies -843.362407 Eh
Sum of electronic and thermal Free Energies -843.421930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6934 1.6127 -0.0060 1.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6807 -102.0162 -122.6052 3.0058 6.0544 2.6695

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