GENERAL INFO

Title: 000291939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O2
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: -844.862177419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1560 1.6281 -0.5120 1.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7910 -110.3300 -123.0824 12.3927 0.3093 -11.1478

JOB |

Energies

Energy Value Units
SCF Done: -844.862205177 Eh
Zero-point correction 0.286968 Eh
Thermal correction to Energy 0.304263 Eh
Thermal correction to Enthalpy 0.305207 Eh
Thermal correction to Gibbs Free Energy 0.239169 Eh
Sum of electronic and zero-point Energies -844.575238 Eh
Sum of electronic and thermal Energies -844.557942 Eh
Sum of electronic and thermal Enthalpies -844.556998 Eh
Sum of electronic and thermal Free Energies -844.623036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2333 1.6486 -0.4052 1.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0107 -107.6406 -124.4569 12.5280 1.6307 -10.1658

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