GENERAL INFO

Title: 000158839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 1
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: -768.543406018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8505 2.4458 0.0001 4.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4398 -97.7367 -114.4757 -16.1843 -0.0077 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -768.543414159 Eh
Zero-point correction 0.263061 Eh
Thermal correction to Energy 0.277602 Eh
Thermal correction to Enthalpy 0.278547 Eh
Thermal correction to Gibbs Free Energy 0.220400 Eh
Sum of electronic and zero-point Energies -768.280353 Eh
Sum of electronic and thermal Energies -768.265812 Eh
Sum of electronic and thermal Enthalpies -768.264868 Eh
Sum of electronic and thermal Free Energies -768.323015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7726 -2.5641 0.0001 4.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0885 -98.6108 -114.4758 -16.5441 0.0070 0.0029

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