GENERAL INFO

Title: 000174752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107272
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: -768.488984091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5040 -1.2017 1.9768 2.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9556 -93.8691 -117.5675 -5.0225 11.1824 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -768.488968685 Eh
Zero-point correction 0.263380 Eh
Thermal correction to Energy 0.277194 Eh
Thermal correction to Enthalpy 0.278138 Eh
Thermal correction to Gibbs Free Energy 0.222926 Eh
Sum of electronic and zero-point Energies -768.225588 Eh
Sum of electronic and thermal Energies -768.211774 Eh
Sum of electronic and thermal Enthalpies -768.210830 Eh
Sum of electronic and thermal Free Energies -768.266043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4907 -1.2175 -1.9774 2.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6084 -94.1042 -117.5089 5.1335 11.0343 -0.1623

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