GENERAL INFO

Title: 000047416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30213
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: -768.425165280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2192 -1.4011 0.6869 3.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4450 -94.5952 -114.3628 5.4575 -4.5680 -0.4078

JOB |

Energies

Energy Value Units
SCF Done: -768.425148884 Eh
Zero-point correction 0.262705 Eh
Thermal correction to Energy 0.276547 Eh
Thermal correction to Enthalpy 0.277492 Eh
Thermal correction to Gibbs Free Energy 0.222499 Eh
Sum of electronic and zero-point Energies -768.162443 Eh
Sum of electronic and thermal Energies -768.148601 Eh
Sum of electronic and thermal Enthalpies -768.147657 Eh
Sum of electronic and thermal Free Energies -768.202650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1965 -1.4595 0.6714 3.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6931 -94.8730 -114.3708 5.9324 -4.4304 -0.0602

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