GENERAL INFO

Title: 000153652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 2
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: -844.865348637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2659 -2.8309 0.4286 2.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1130 -99.5147 -123.5529 -11.1760 -0.6012 4.4992

JOB |

Energies

Energy Value Units
SCF Done: -844.865328989 Eh
Zero-point correction 0.290515 Eh
Thermal correction to Energy 0.306192 Eh
Thermal correction to Enthalpy 0.307136 Eh
Thermal correction to Gibbs Free Energy 0.248144 Eh
Sum of electronic and zero-point Energies -844.574814 Eh
Sum of electronic and thermal Energies -844.559137 Eh
Sum of electronic and thermal Enthalpies -844.558193 Eh
Sum of electronic and thermal Free Energies -844.617185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2069 -2.8402 0.3981 2.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5560 -100.3885 -123.4599 -10.8384 -0.8378 4.7179

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