GENERAL INFO

Title: 000287825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O2
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: -844.821520319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4268 -1.5933 3.9146 4.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4989 -115.2067 -114.1965 5.4796 1.4962 7.9652

JOB |

Energies

Energy Value Units
SCF Done: -844.821448144 Eh
Zero-point correction 0.286648 Eh
Thermal correction to Energy 0.303534 Eh
Thermal correction to Enthalpy 0.304478 Eh
Thermal correction to Gibbs Free Energy 0.240599 Eh
Sum of electronic and zero-point Energies -844.534800 Eh
Sum of electronic and thermal Energies -844.517914 Eh
Sum of electronic and thermal Enthalpies -844.516970 Eh
Sum of electronic and thermal Free Energies -844.580849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0303 -0.8684 -4.3439 4.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1077 -112.3883 -116.9593 -4.2425 2.5089 -7.6429

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