GENERAL INFO

Title: 000181720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105990
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: -768.542852818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6666 1.2819 -0.0702 2.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1887 -97.5566 -114.6114 -9.4752 0.8200 -0.9106

JOB |

Energies

Energy Value Units
SCF Done: -768.542858399 Eh
Zero-point correction 0.261935 Eh
Thermal correction to Energy 0.276642 Eh
Thermal correction to Enthalpy 0.277586 Eh
Thermal correction to Gibbs Free Energy 0.220096 Eh
Sum of electronic and zero-point Energies -768.280924 Eh
Sum of electronic and thermal Energies -768.266216 Eh
Sum of electronic and thermal Enthalpies -768.265272 Eh
Sum of electronic and thermal Free Energies -768.322763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6592 -1.2975 -0.0590 2.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5695 -97.7171 -114.5723 -9.4797 -0.8306 1.1913

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