GENERAL INFO

Title: 000241583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O2
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: -729.467946141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2525 2.6753 1.7043 4.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4948 -100.4082 -95.5075 -3.6763 -1.2045 -3.1808

JOB |

Energies

Energy Value Units
SCF Done: -729.467947492 Eh
Zero-point correction 0.246454 Eh
Thermal correction to Energy 0.261430 Eh
Thermal correction to Enthalpy 0.262374 Eh
Thermal correction to Gibbs Free Energy 0.202493 Eh
Sum of electronic and zero-point Energies -729.221494 Eh
Sum of electronic and thermal Energies -729.206518 Eh
Sum of electronic and thermal Enthalpies -729.205573 Eh
Sum of electronic and thermal Free Energies -729.265455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3948 -0.6417 -2.9501 4.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7930 -94.7578 -101.6850 1.8655 2.6247 -2.3483

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