GENERAL INFO

Title: 000186575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -844.875796511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5099 -0.5011 1.2433 2.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6335 -101.8537 -119.8368 5.0938 -7.0211 -2.7731

JOB |

Energies

Energy Value Units
SCF Done: -844.875785466 Eh
Zero-point correction 0.290071 Eh
Thermal correction to Energy 0.305926 Eh
Thermal correction to Enthalpy 0.306870 Eh
Thermal correction to Gibbs Free Energy 0.247051 Eh
Sum of electronic and zero-point Energies -844.585714 Eh
Sum of electronic and thermal Energies -844.569860 Eh
Sum of electronic and thermal Enthalpies -844.568915 Eh
Sum of electronic and thermal Free Energies -844.628734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4722 0.5400 -1.2722 2.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4225 -101.8739 -120.2585 -5.3559 6.6105 -2.2113

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