GENERAL INFO

Title: 000151849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -728.251697138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3822 2.8257 1.8497 3.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9399 -89.4210 -106.0365 6.9382 -3.7158 -8.0532

JOB |

Energies

Energy Value Units
SCF Done: -728.251680986 Eh
Zero-point correction 0.226036 Eh
Thermal correction to Energy 0.239303 Eh
Thermal correction to Enthalpy 0.240247 Eh
Thermal correction to Gibbs Free Energy 0.186312 Eh
Sum of electronic and zero-point Energies -728.025645 Eh
Sum of electronic and thermal Energies -728.012378 Eh
Sum of electronic and thermal Enthalpies -728.011434 Eh
Sum of electronic and thermal Free Energies -728.065369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4423 -2.7860 -1.8639 3.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9700 -89.7218 -106.0849 -6.3544 4.0644 -7.9045

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