GENERAL INFO

Title: 000071027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46602
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: -653.120570828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8637 -5.1631 -0.1623 5.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3298 -107.4044 -91.2642 11.6536 6.0774 0.4382

JOB |

Energies

Energy Value Units
SCF Done: -653.120483114 Eh
Zero-point correction 0.220203 Eh
Thermal correction to Energy 0.233458 Eh
Thermal correction to Enthalpy 0.234402 Eh
Thermal correction to Gibbs Free Energy 0.179311 Eh
Sum of electronic and zero-point Energies -652.900280 Eh
Sum of electronic and thermal Energies -652.887025 Eh
Sum of electronic and thermal Enthalpies -652.886081 Eh
Sum of electronic and thermal Free Energies -652.941173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6611 -5.2320 0.1567 5.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1600 -107.8077 -92.5795 10.9734 3.3765 0.4759

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