GENERAL INFO

Title: 000043547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29193
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: -653.157858601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8479 -0.4328 -0.1760 1.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1957 -83.2334 -99.9160 0.4005 -2.7497 0.6145

JOB |

Energies

Energy Value Units
SCF Done: -653.157949115 Eh
Zero-point correction 0.222962 Eh
Thermal correction to Energy 0.235256 Eh
Thermal correction to Enthalpy 0.236200 Eh
Thermal correction to Gibbs Free Energy 0.184664 Eh
Sum of electronic and zero-point Energies -652.934987 Eh
Sum of electronic and thermal Energies -652.922693 Eh
Sum of electronic and thermal Enthalpies -652.921749 Eh
Sum of electronic and thermal Free Energies -652.973285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8261 0.5452 0.0152 1.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0916 -83.0969 -100.1815 0.7259 0.0341 -0.0099

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