GENERAL INFO

Title: 000152351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -653.122971465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2652 0.9523 -2.1226 2.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0926 -84.1786 -101.0247 -0.7633 -0.0139 7.6588

JOB |

Energies

Energy Value Units
SCF Done: -653.122954449 Eh
Zero-point correction 0.222120 Eh
Thermal correction to Energy 0.234310 Eh
Thermal correction to Enthalpy 0.235254 Eh
Thermal correction to Gibbs Free Energy 0.183985 Eh
Sum of electronic and zero-point Energies -652.900834 Eh
Sum of electronic and thermal Energies -652.888645 Eh
Sum of electronic and thermal Enthalpies -652.887700 Eh
Sum of electronic and thermal Free Energies -652.938970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2324 0.9373 -2.1329 2.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0751 -83.9958 -101.1251 -0.5362 -0.1798 7.3895

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