GENERAL INFO

Title: 000277706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173288
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: -843.662651817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0988 2.2003 3.8207 4.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8457 -113.0814 -118.2031 -1.0689 2.1256 0.7670

JOB |

Energies

Energy Value Units
SCF Done: -843.662666022 Eh
Zero-point correction 0.264133 Eh
Thermal correction to Energy 0.280821 Eh
Thermal correction to Enthalpy 0.281765 Eh
Thermal correction to Gibbs Free Energy 0.219519 Eh
Sum of electronic and zero-point Energies -843.398533 Eh
Sum of electronic and thermal Energies -843.381845 Eh
Sum of electronic and thermal Enthalpies -843.380901 Eh
Sum of electronic and thermal Free Energies -843.443147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8263 4.4223 0.6378 4.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7602 -114.9727 -116.2401 1.9281 0.5996 -2.7440

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