GENERAL INFO

Title: 000277710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O2
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: -843.682181266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5886 -4.1639 1.9308 4.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3196 -121.3816 -115.5815 -5.6797 -3.8562 1.2855

JOB |

Energies

Energy Value Units
SCF Done: -843.682182281 Eh
Zero-point correction 0.264167 Eh
Thermal correction to Energy 0.279495 Eh
Thermal correction to Enthalpy 0.280439 Eh
Thermal correction to Gibbs Free Energy 0.221193 Eh
Sum of electronic and zero-point Energies -843.418015 Eh
Sum of electronic and thermal Energies -843.402688 Eh
Sum of electronic and thermal Enthalpies -843.401744 Eh
Sum of electronic and thermal Free Energies -843.460989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5438 4.3193 0.6126 4.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4653 -120.9648 -116.0436 2.2184 4.0079 1.4367

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