GENERAL INFO

Title: 000288135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184373
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: -729.498446470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3193 4.7286 -0.2532 6.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6179 -92.0309 -101.9838 -4.7535 -0.2444 -0.9115

JOB |

Energies

Energy Value Units
SCF Done: -729.498447412 Eh
Zero-point correction 0.249073 Eh
Thermal correction to Energy 0.263208 Eh
Thermal correction to Enthalpy 0.264153 Eh
Thermal correction to Gibbs Free Energy 0.208104 Eh
Sum of electronic and zero-point Energies -729.249375 Eh
Sum of electronic and thermal Energies -729.235239 Eh
Sum of electronic and thermal Enthalpies -729.234295 Eh
Sum of electronic and thermal Free Energies -729.290344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3179 -4.7309 -0.2338 6.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9153 -92.6345 -101.9859 -5.1936 0.2509 0.9155

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